Category: Triazoles

Liu, Dong-liang; Li, Chen; Tian, Xin; Li, Song; Xiao, Tao published the article 《1-(2,4-Difluorophenyl)-2-(1H-1,2,4-triazol-1-yl)ethanol》. Keywords: crystal structure difluorophenyltriazolylethanol; mol structure fluorophenyltriazolylethanol; hydrogen bond difluorophenyltriazolylethanol; triazolylethanol difluorophenyl crystal mol structure.They researched the compound: 1-(2,4-Difluorophenyl)-2-(1H-1,2,4-triazol-1-yl)ethanone( cas:86404-63-9 ).COA of Formula: C10H7F2N3O. Aromatic heterocyclic compounds can be divided into two categories: single heterocyclic and fused heterocyclic. In addition, there is a lot of other information about this compound (cas:86404-63-9) here.

In 1-(2,4-difluorophenyl)-2-(1H-1,2,4-triazol-1-yl)ethanol, C10H9F2N3O, the dihedral angle between the rings is 22.90(4)°. In the crystal, C-H···F and O-H···N H bonds link the mols. into chains along [010]. Crystallog. data are given.

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Reference:
1,2,3-Triazole – Wikipedia,
Triazoles – an overview | ScienceDirect Topics

The chemical properties of alicyclic heterocycles are similar to those of the corresponding chain compounds. Compound: 1-(2,4-Difluorophenyl)-2-(1H-1,2,4-triazol-1-yl)ethanone, is researched, Molecular C10H7F2N3O, CAS is 86404-63-9, about Structure-based design, synthesis, and antifungal activity of new triazole derivatives, the main research direction is triazole arylacetamide containing derivative preparation antifungal activity; mol docking CYP51 triazole derivative.Category: triazoles.

A series of new antifungal triazole derivatives containing an arylacetamide side chain were rationally designed and synthesized on the basis of the structural information of lanosterol 14-demethylase (CYP51). In vitro antifungal activity assay indicated that several compounds showed higher activity than fluconazole. Especially, compound I showed excellent inhibitory activity against Candida albicans and Cryptococcus neoformans (MIC = 0.0156 μg/mL), suggesting that it is a promising lead for the development of novel antifungal agents. The binding mode of compound I was investigated by flexible mol. docking. It interacted with CACYP51 through hydrophobic and van der Waals interactions.

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Reference:
1,2,3-Triazole – Wikipedia,
Triazoles – an overview | ScienceDirect Topics

Application of 86404-63-9. Aromatic compounds can be divided into two categories: single heterocycles and fused heterocycles. Compound: 1-(2,4-Difluorophenyl)-2-(1H-1,2,4-triazol-1-yl)ethanone, is researched, Molecular C10H7F2N3O, CAS is 86404-63-9, about Synthesis and antifungal activities of 1-(1H-1,2,4-triazol-1-yl)-2-(2,4-difluorophenyl)-3-substituted group-2-propanols. Author is Liu, Chaomei; Xu, Fan; Liang, Shuang; Sun, Qingyan; Jiang, Yuanying.

The title compounds 1-(1H-1,2,4-triazol-1-yl)-2-(2,4-difluorophenyl)-3-(4-alkyloxyphenylpiperazin-1-yl)-2-propanols, e.g. I, and 1-(1H-1,2,4-triazol-1-yl)-2-(2,4-difluorophenyl)-3-substituted sulfur ether-2-propanols, e.g. II, were synthesized through the reaction of an intermediate epoxide and 4-alkyloxyphenylpiperazines or substituted sulfur alcs. The structures were confirmed by the elementary anal., 1H-MR and IR spectra. MIC80 of all the title compounds were determined by the method recommended by the National Committee for Clin. Laboratory Standards (NCCLS) using the RPMI1640 test medium. The results of the preliminary antifungal test show that all the title compounds exhibited potent antifungal activities to a certain extent. The antifungal activity of 1-(1H-1,2,4-triazol-1-yl)-2-(2,4-difluorophenyl)-3-(4-alkyloxyphenylpiperazin-1-yl)-2-propanols was more potent than that of 1-(1H,1,2,4-triazol-1-yl)-2-(2,4-difluorophenyl)-3-substituted sulfur ether-2-propanols in vitro. The antifungal activities of the four compounds in 1-(1H-1,2,4-triazol-1-yl)-2-(2,4-difluorophenyl)-3-(4-alkyloxyphenylpiperazin-1-yl)-2-propanols are more potent than that of fluconazole or equal to that of ketoconazole in vitro.

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Reference:
1,2,3-Triazole – Wikipedia,
Triazoles – an overview | ScienceDirect Topics

The chemical properties of alicyclic heterocycles are similar to those of the corresponding chain compounds. Compound: 5-Chloro-6-methylpyrazine-2-carboxylic acid, is researched, Molecular C6H5ClN2O2, CAS is 188781-36-4, about MPX-004 and MPX-007: new pharmacological tools to study the physiology of nmda receptors containing the GluN2A subunit, the main research direction is NMDA receptor GluN2A antagonist pyramidal neuron synapsis.Synthetic Route of C6H5ClN2O2.

GluN2A is the most abundant of the GluN2 NMDA receptor subunits in the mammalian CNS. Physiol. and genetic evidence implicate GluN2A-containing receptors in susceptibility to autism, schizophrenia, childhood epilepsy and neurodevelopmental disorders such as Rett Syndrome. However, GluN2A-selective pharmacol. probes to explore the therapeutic potential of targeting these receptors have been lacking. Here we disclose a novel series of pyrazine-containing GluN2A antagonists exemplified byMPX-004 (5-(((3-chloro-4-fluorophenyl) sulfonamido)methyl)-N-((2-methylthiazol-5-yl)methyl)pyrazine-2-carboxamide) and MPX- 007 (5-(((3-fluoro-4-fluorophenyl)sulfonamido)methyl)-N-((2-methylthiazol-5-yl)methyl) methylpyrazine-2-carboxamide). MPX-004 and MPX-007 inhibit GluN2A-containing NMDA receptors expressed in HEK cells with IC50s of 79 nM and 27 nM, resp. In contrast, at concentrations that completely inhibited GluN2A activity these compounds have no inhibitory effect on GluN2B or GluN2D receptor-mediated responses in similar HEK cell-based assays. Potency and selectivity were confirmed in electrophysiol. assays in Xenopus oocytes expressing GluN2A-D receptor subtypes. Maximal concentrations of MPX-004 and MPX-007 inhibited ∼30%of the whole-cell current in rat pyramidal neurons in primary culture and MPX- 004 inhibited ∼60% of the total NMDA receptor-mediated EPSP in rat hippocampal slices. GluN2A-selectivity at native receptors was confirmed by the finding that MPX-004 had no inhibitory effect on NMDA receptor mediated synaptic currents in cortical slices from GRIN2A knock out mice. Thus, MPX-004 and MPX-007 offer highly selective pharmacol. tools to probe GluN2A physiol. and involvement in neuropsychiatric and developmental disorders.

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Reference:
1,2,3-Triazole – Wikipedia,
Triazoles – an overview | ScienceDirect Topics

Reference of 1-(2,4-Difluorophenyl)-2-(1H-1,2,4-triazol-1-yl)ethanone. The fused heterocycle is formed by combining a benzene ring with a single heterocycle, or two or more single heterocycles. Compound: 1-(2,4-Difluorophenyl)-2-(1H-1,2,4-triazol-1-yl)ethanone, is researched, Molecular C10H7F2N3O, CAS is 86404-63-9, about Design, synthesis, and biological evaluation of novel triazole derivatives as inhibitors of cytochrome P450 14α-demethylase. Author is Chai, Xiaoyun; Zhang, Jun; Hu, Honggang; Yu, Shichong; Sun, Qingyan; Dan, Zhigang; Jiang, Yuanying; Wu, Qiuye.

Based on the results of computational docking to the active site of the cytochrome P 450 14α-demethylase (CYP51), a series of 1-(1H-1,2,4-triazole-1-yl)-2-(2,4-difluorophenyl)-3-substituted-2-propanols I (R = H, 2-F, 2,4-Cl2, 4-MeO2C, PhO2C, etc.) as analogs of fluconazole were designed, synthesized, and evaluated as antifungal agents. The MIC80 values indicate that compounds I (R = H, 2-F, 4-Me, etc.) exhibited higher activity against nearly all fungi tested except Aspergillus fumigatus than fluconazole, while I (R = COOR1, R1 = Me, Et, iso-Pr, COOAr, etc.; Ar = Ph, 3-O2NC6H4, 4-ClC6H4, 2-MeO2CC6H4, etc.) showed no activity or only moderate activity against all fungi tested. Noticeably, the MIC value of I (R = H, 2-F, 4-Cl) is 64 times lower than that of fluconazole against Microsporum gypseum in vitro. And I (R = H, 2-F, CO2Et) showed 128 times higher activity (with the MIC80 value of 0.0039 μg/mL) than that of fluconazole against Candida albicans and also showed higher activity than that of the other pos. controls. Computational docking experiments indicated that the inhibition of CYP51 involves a coordination bond with iron of the heme group, the hydrophilic H-bonding region, the hydrophobic region, and the narrow hydrophobic cleft. In addition, the activity of the compounds would be enhanced when the side chains were shorter.

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Reference:
1,2,3-Triazole – Wikipedia,
Triazoles – an overview | ScienceDirect Topics

Most of the natural products isolated at present are heterocyclic compounds, so heterocyclic compounds occupy an important position in the research of organic chemistry. A compound: 3222-47-7, is researched, SMILESS is O=C(O)C1=CN=C(C)C=C1, Molecular C7H7NO2Journal, Article, Research Support, Non-U.S. Gov’t, Journal of Medicinal Chemistry called Structure-activity relationship studies of tolfenpyrad reveal subnanomolar inhibitors of Haemonchus contortus development, Author is Le, Thuy G.; Kundu, Abhijit; Ghoshal, Atanu; Nguyen, Nghi H.; Preston, Sarah; Jiao, Yaqing; Ruan, Banfeng; Xue, Lian; Huang, Fei; Keiser, Jennifer; Hofmann, Andreas; Chang, Bill C. H.; Garcia-Bustos, Jose; Wells, Timothy N. C.; Palmer, Michael J.; Jabbar, Abdul; Gasser, Robin B.; Baell, Jonathan B., the main research direction is tolfenpyrad Haemonchus contortus nematode parasiticide pharmacokinetics.HPLC of Formula: 3222-47-7.

Recently, we have discovered that the registered pesticide, tolfenpyrad, unexpectedly and potently inhibits the development of the L4 larval stage of the parasitic nematode Haemonchus contortus with an IC50 value of 0.03 μM while displaying good selectivity, with an IC50 of 37.9 μM for cytotoxicity. As a promising mol. template for medicinal chem. optimization, we undertook anthelmintic structure-activity relationships for this chem. Modifications of the left-hand side (LHS), right-hand side (RHS), and middle section of the scaffold were explored to produce a set of 57 analogs. Analogs I, II, and III were shown to be the most potent compounds of the series, with IC50 values at a subnanomolar level of potency against the chemotherapeutically relevant fourth larval (L4) stage of H. contortus. Selected compounds from the series also showed promising activity against a panel of other different parasitic nematodes, such as hookworms and whipworms.

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Reference:
1,2,3-Triazole – Wikipedia,
Triazoles – an overview | ScienceDirect Topics

The chemical properties of alicyclic heterocycles are similar to those of the corresponding chain compounds. Compound: 1-(2,4-Difluorophenyl)-2-(1H-1,2,4-triazol-1-yl)ethanone, is researched, Molecular C10H7F2N3O, CAS is 86404-63-9, about Synthesis and crystallographic characterization of 1-((2-(2,4-difluorophenyl)oxiran-2-yl)methyl)-1H-1,2,4-triazole. A crucial intermediate for the synthesis of azole antifungal drugs, the main research direction is fluorophenacyl chloride substitution triazole; fluoroacetophenone triazole preparation epoxidation methylsulfoxonium iodide; fluorophenyl oxiranylmethyl triazole preparation mol crystal structure hydrogen bond.Recommanded Product: 86404-63-9.

Preparation of 1-((2-(2,4-difluorophenyl)oxiran-2-yl)methyl)-1H-1,2,4-triazole(I) was accomplished in two steps. 1H-1,2,4-triazole was reacted with 2,4-difluoro-α-chloroacetophenone in presence of K2CO3 in refluxing toluene to provide the compound 2,4-difluoro-α-(1H-1,2,4-triazol-2-yl)acetophenone (II). The compound II was treated with trimethylsulfoxonium iodide in aqueous NaOH and toluene to provide the title oxirane. The compound I, previously isolated as an oil, was crystallized from (DCM/MeOH) and characterized by X-ray crystallog.: triclinic, space group P – 1, a = 7.3225 (15), b = 7.5833 (15), c = 9.856 (2) Å, α = 91.908 (12), β = 100.824 (11), γ = 103.800 (11)°, V = 520.28 (18) Å3, Z = 2. This important intermediate I, normally an oil, was crystallized, and its crystal structure includes a stepped conformation with nearly parallel triazole and Ph rings. Lack of classical hydrogen-bond donors leads to packing dominated by weaker interactions, including C-H…N, C-H…F and F…F contacts.

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Reference:
1,2,3-Triazole – Wikipedia,
Triazoles – an overview | ScienceDirect Topics

The reaction of an aromatic heterocycle with a proton is called a protonation. One of articles about this theory is 《5-(p-Aminobenzenesulfonamido)thiazole》. Authors are Arnold, M. H. M.; Scaife, C. W..The article about the compound:5-Aminothiazole-2-carbonitrilecas:860182-74-7,SMILESS:N#CC1=NC=C(N)S1).COA of Formula: C4H3N3S. Through the article, more information about this compound (cas:860182-74-7) is conveyed.

5-Amino-2-thiazolethiocarboxamide (I) (chrysean of Wallach, Ber. 7, 902(1874)), m. 204° (decomposition), results in 25-g. yield by passing H2S (20-30 l./hr.) into saturated aqueous NaCN and a little NH4OH for 3-4 hrs.; acidification of the filtrate gives 30-40% (of the NaCN) of a reddish brown precipitate which decomposes on heating with H2O to give H2S and a black alkali-soluble tar. Many other methods were tried with yields not over 15-20%. I (10 g.) and 23.9 g. Pb(OAc)2 in 70 ml. H2O, refluxed 3 hrs., give 5-amino-2-thiazolecarbonitrile (II), m. 103° (Hellsing, Ber. 32, 1497(1899)). If the filtrate containing II is treated with CaCO3 in slight excess above that required to neutralize the AcOH and the mixture is refluxed 2 hrs., there results a good yield of 5-amino-2-thiazolecarboxamide, decomposes 156°. Hydrolysis of II with dilute HCl gives a small yield of 2-amino-2-thiazolecarboxylic acid, decomposes 185°; this could not be decarboxylated to 5-aminothiazole. II and BzH in EtOH give the 5-benzylideneamino compound, light yellow, m. 141°; this and the benzylidene derivative of I are too easily hydrolyzed for this method of protecting the NH2 group to be of any use. Attempts to diazotize I and II in the normal way gave highly colored tars, which appeared to be formed by intermol. condensation; II is diazotized by gradual addition of the solution to excess of HCl and NaNO2 at 0°; I has been diazotized by adding its solution in C5H5N to excess of NOCl in C6H6. I and p-O2NC6H4SO2Cl in C5H5N give the 5-(p-nitrophenylsulfonamido) compound, m. 185° (decomposition); the same derivative of II m. 148°. p-AcNHC6H4SO2Cl and I in C5H5N give the 5-(p-acetamidophenylsulfonamido) compound (III), m., 253-5° (decomposition); shaking with PbCO3 and refluxing the filtrate for 3 hrs. give a moderately good yield of 5-sulfanilamidothiazole (IV), m. 185° (decomposition). III is completely inactive against streptococcal infections and IV, although active, has no advantage over established sulfonamide drugs.

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Reference:
1,2,3-Triazole – Wikipedia,
Triazoles – an overview | ScienceDirect Topics

So far, in addition to halogen atoms, other non-metallic atoms can become part of the aromatic heterocycle, and the target ring system is still aromatic.Singh, Vikram; Liu, Shuang; Ma, Pengtao; Drew, Michael G. B.; Wang, Jingping; Niu, Jingyang researched the compound: 6-Methylnicotinic acid( cas:3222-47-7 ).Reference of 6-Methylnicotinic acid.They published the article 《Versatile {Cp2Ti} Grafted Hetero-Polyoxotungstate Clusters: Synthesis, Crystal Structure, and Photocurrent Properties》 about this compound( cas:3222-47-7 ) in Inorganic Chemistry. Keywords: titanocene grafted phosphotungstate cluster preparation crystal mol structure photocurrent; crystal mol structure titanocene grafted phosphotungstate cluster. We’ll tell you more about this compound (cas:3222-47-7).

Polyoxotungstate supported titanocene {Cp2Ti}2+ clusters H6{K8(Cp2Ti)2P4W24O88(PO4)2}·14H2O (1), H6[Na2P4W14O58(Cp2Ti)2]·12H2O (2), and H2[K6{Cp2Ti}{PW9O33(WO2)}2{NC5H3(COOK)2}(NC5H3(CH3)COOK)·22H2O] (3) have been synthesized, and their single crystal x-ray structures have revealed unprecedented and intriguing structural features. The synthesized compounds have been characterized by various spectroscopic techniques including UV-vis, cyclic voltammogram, NMR, ESI-MS, and inductive coupled plasma spectroscopy (ICP) in solution and also by IR, TGA, and diffuse reflectance in the solid state. Clusters 1 and 2 are rare examples of lacunary POM supported titanocene clusters obtained by incorporating various phosphorus heteroatoms to form elusive phosphotungstate assemblies, whereas 3 is an unprecedented organometallic as well as heteroleptic pyridyl functionalized POM. Clusters 1-3 show transient photocurrent ON/OFF behavior upon UV-light irradiation and also exhibit characteristic TiIV/III intravalence electron transfer. This behavior is also established by their cyclic voltammograms in mixed phosphate buffers (Na2HPO4/NaH2PO4) which show the evidence of POM supported {Cp2Ti}2+/+ species in their redox solution Furthermore, ESR line broadening is also observed in these clusters at room temperature, a fact which also confirms the formation of partially reduced/oxidized {Cp2Ti}2+/+ species leading to TiIV/III intravalence electron transfers within all three clusters. The {Cp2Ti}2+ decorated polyoxometalate cluster 3 shows improved transient photocurrent behavior which may be due to the presence of pyridyl carboxyl ions which provide better surface contact for the cluster mol. through the carboxylate moiety to the ITO electrode.

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Reference:
1,2,3-Triazole – Wikipedia,
Triazoles – an overview | ScienceDirect Topics

In general, if the atoms that make up the ring contain heteroatoms, such rings become heterocycles, and organic compounds containing heterocycles are called heterocyclic compounds. An article called Design and synthesis of novel triazole antifungal derivatives by structure-based bioisosterism, published in 2011, which mentions a compound: 86404-63-9, Name is 1-(2,4-Difluorophenyl)-2-(1H-1,2,4-triazol-1-yl)ethanone, Molecular C10H7F2N3O, Name: 1-(2,4-Difluorophenyl)-2-(1H-1,2,4-triazol-1-yl)ethanone.

The incidence of life-threatening fungal infections is increasing dramatically. In an attempt to develop novel antifungal agents, our previously synthesized phenoxyalkylpiperazine triazole derivatives were used as lead structures for further optimization. By means of structure-based bioisosterism, triazolone was used as a new bioisostere of oxygen atom. This type of bioisosteric replacement can improve the water solubility without loss of hydrogen-bonding interaction with the target enzyme. A series of triazolone-containing triazoles were rationally designed and synthesized. As compared with fluconazole, several compounds showed higher antifungal activity with broader spectrum, suggesting their potential for further evaluations.

In some applications, this compound(86404-63-9)Name: 1-(2,4-Difluorophenyl)-2-(1H-1,2,4-triazol-1-yl)ethanone is unique.If you want to know more details about this compound, you can contact with the author or consult more relevant literature.

Reference:
1,2,3-Triazole – Wikipedia,
Triazoles – an overview | ScienceDirect Topics