Category: Triazoles

Topchiy, Maxim A. published the artcileCyclometallated 1,2,3-triazol-5-ylidene iridium(III) complexes: synthesis, structure, and photoluminescence properties, Safety of 2-[5-(Trifluoromethyl)-1H-1,2,4-triazol-3-yl]pyridine, the publication is Mendeleev Communications (2019), 29(2), 128-131, database is CAplus.

A series of heteroleptic cyclometallated 1,2,3-triazol-5-ylidene Ir^III complexes were synthesized and structurally characterized. These new complexes demonstrated photoluminescence in green (550 nm) and cyan (499, 496 nm) regions. Their photophys. properties were rationalized using DFT calculations

Mendeleev Communications published new progress about 219508-27-7. 219508-27-7 belongs to triazoles, auxiliary class Trifluoromethylated Building Blocks, name is 2-[5-(Trifluoromethyl)-1H-1,2,4-triazol-3-yl]pyridine, and the molecular formula is C18H23N3O4S, Safety of 2-[5-(Trifluoromethyl)-1H-1,2,4-triazol-3-yl]pyridine.

Referemce:
https://en.wikipedia.org/wiki/1,2,3-Triazole,
Triazoles – an overview | ScienceDirect Topics

Pinillos, M. Teresa published the artcileRhodium complexes of 4,5-dicyano-1,2,3-triazole, Quality Control of 53817-16-6, the publication is Journal of Organometallic Chemistry (1988), 338(3), 411-19, database is CAplus.

Neutral bi- and mononuclear dicyanotriazolate (DcTz) complexes of formulae [Rh₂(μ-DcTz)₂L₂L’₂ [L₂ = L’₂ = diolefin; L = CO, L’ = PPh₃, P(OPh)₃; L = L’ = P(OPh)₃; L₂ = 1,5-cyclooctadiene (COD), L’ = P(OPh)₃] and [Rh(DcTz)L₂L’] (L₂ = diolefin, L’ = PPh₃; L = PPh₃, L’ = CO) and the ionic derivative [Rh(dppe)₂][DcTz] [dppe = 1,2-bis(diphenylphosphino)ethane] have been prepared New heteroatom-bridged complexes of formula [Rh₂(μ-DcTz)(μ-X)(COD)L₂] (L₂ = COD, L = CO, X = Cl, N₃) have been obtained by treating [Rh₂(μ-DcTz)₂(COD)₂] with [Rh₂(μ-Cl)₂(L₂)₂] or with NaN₃. The properties of [Rh₂(μ-DcTz)(μ-N₃)(COD)(CO)₂] and the related derivative, [Rh₂(μ-DcTz)(μ-N₃)(CO)₄] indicate the presence of intermol. interactions. Some oxidative addition reaction of I₂, MeI and HgCl₂ to [Rh₂(μ-DcTc)₂(CO)₂(PPh₃)₂] have been examined

Journal of Organometallic Chemistry published new progress about 53817-16-6. 53817-16-6 belongs to triazoles, auxiliary class Triazoles, name is 1H-1,2,3-Triazole-4,5-dicarbonitrile, and the molecular formula is C4HN5, Quality Control of 53817-16-6.

Referemce:
https://en.wikipedia.org/wiki/1,2,3-Triazole,
Triazoles – an overview | ScienceDirect Topics

Alkorta, Ibon published the artcileA density functional theoretical study of the influence of cavities and water molecules on tautomerism: the case of pyridones and 1,2,4-triazoles linked to crown ethers and esters, Application In Synthesis of 63598-71-0, the publication is Journal of Heterocyclic Chemistry (2001), 38(6), 1387-1391, database is CAplus.

The tautomerism of pyridones and 1,2,4-triazoles related to two crown ethers and two crown esters derived from these heterocycles was studied theor. For the four macrocycles, Bradshaw identified a single tautomer by X-ray crystallog. To rationalize these findings, a series of calculations from simple models to crown derivatives have been carried out. The most interesting case concerns the observation, for the first time, of a 4H-1,2,4-triazole tautomer. To explain this result it was necessary to calculate the whole crown ester plus a caged water mol. was necessary.

Journal of Heterocyclic Chemistry published new progress about 63598-71-0. 63598-71-0 belongs to triazoles, auxiliary class Triazole, name is 4H-1,2,4-Triazole, and the molecular formula is C2H3N3, Application In Synthesis of 63598-71-0.

Referemce:
https://en.wikipedia.org/wiki/1,2,3-Triazole,
Triazoles – an overview | ScienceDirect Topics

Del Bene, Janet E. published the artcileComplexes of CO₂ with the azoles: tetrel bonds,hydrogen bonds and other secondary interactions, Category: triazoles, the publication is Molecules (2018), 23(4), 906/1-906/14, database is CAplus and MEDLINE.

Ab initio MP2/aug’-cc-pVTZ calculations have been performed to investigate the complexes of CO₂ with the azoles pyrrole, pyrazole, imidazole, 1,2,3- and 1,2,4-triazole, tetrazole and pentazole. Three types of complexes have been found on the CO₂:azole potential surfaces. These include ten complexes stabilized by tetrel bonds that have the azole mol. in the symmetry plane of the complex; seven tetrel-bonded complexes in which the CO₂ mol. is perpendicular to the symmetry plane; and four hydrogen-bonded complexes. Eight of the planar complexes are stabilized by N_x···C_tetrel bonds and by a secondary interaction involving an adjacent Ny-H bond and an O atom of CO₂. The seven perpendicular CO₂:azole complexes form between CO₂ and two adjacent N atoms ofthe ring, both of which are electron-pair donors. In three of the four hydrogen-bonded complexes,the proton-donor Nz-H bond of the ring is bonded to two C-H bonds, thereby precluding the planar and perpendicular complexes. The fourth hydrogen-bonded complex forms with the strongest acidpentazole. Binding energies, charge-transfer energies and changes in CO₂ stretching and bending frequencies upon complex formation provide consistent descriptions of these complexes. Coupling constants across tetrel bonds are negligibly small, but ^2hJ(Ny-C) across Nz-H···C hydrogen bonds arelarger and increase as the number of N atoms in the ring increases.

Molecules published new progress about 63598-71-0. 63598-71-0 belongs to triazoles, auxiliary class Triazole, name is 4H-1,2,4-Triazole, and the molecular formula is C2H3N3, Category: triazoles.

Referemce:
https://en.wikipedia.org/wiki/1,2,3-Triazole,
Triazoles – an overview | ScienceDirect Topics

Zhou, Xiaoyun published the artcileRadiation Dosimetry of a Novel Adenosine A_2A Receptor Radioligand [¹¹C]Preladenant Based on PET/CT Imaging and Ex Vivo Biodistribution in Rats, Formula: C25H29N9O3, the publication is Molecular Imaging and Biology (2017), 19(2), 289-297, database is CAplus and MEDLINE.

[11C]Preladenant was developed as a novel adenosine A2A receptor PET radioligand. The aim of this study was to determine the radiation dosimetry of [11C]preladenant and to investigate whether dosimetry estimation based on organ harvesting can be replaced by positron emission tomog. (PET)/x-ray computed tomog. (CT) imaging in rats. Procedures: Male Wistar rats (n = 35) were i.v. injected with [11C]preladenant. The tracer biodistribution was determined by organ harvesting at 1, 5, 15, 30, 60, and 90 min post injection. Hollow organs including the stomach, intestines, and urinary bladder were harvested with contents. In 10 rats, a 90-min dynamic PET/CT scan of the torso was acquired. Twenty volumes of interest (VOIs) were manually drawn on the PET image using the CT image of the same animal as anatomical reference The dynamic time-activity curves were used to calculate organ residence times (RTs). Human radiation dosimetry estimates, derived from rat data, were calculated with OLINDA/EXM 1.1. PET-imaging and organ-harvesting estimated comparable organ RTs, with differences of 6-27 %, except for the lungs, pancreas, and urinary bladder, with differences of 48, 53, and 60, resp. The critical organ was the small intestine with a dose of 25 μSv/MBq. The EDs (EDs) calculated from imaging-based and organ-harvesting-derived data were 5.5 and 5.6 μSv/MBq, resp., using the International Commission on Radiol. Protection 60 tissue weighting factors. The ED of [11C]preladenant (2 mSv for a 370-MBq injected dose) is comparable with other C-11-labeled PET tracers. Estimation of the radiation dosimetry of [11C]preladenant by PET/CT imaging in rats is feasible and gives comparable results to organ harvesting, provided that small VOIs are used and the content of hollow organs is taken into account. Dosimetry by PET imaging can strongly reduce the number of laboratory animals required.

Molecular Imaging and Biology published new progress about 377727-87-2. 377727-87-2 belongs to triazoles, auxiliary class GPCR/G Protein,Adenosine Receptor, name is 2-(Furan-2-yl)-7-(2-(4-(4-(2-methoxyethoxy)phenyl)piperazin-1-yl)ethyl)-7H-pyrazolo[4,3-e][1,2,4]triazolo[1,5-c]pyrimidin-5-amine, and the molecular formula is C5H6N2O2, Formula: C25H29N9O3.

Referemce:
https://en.wikipedia.org/wiki/1,2,3-Triazole,
Triazoles – an overview | ScienceDirect Topics

Baryshnikov, A. T. published the artcileGem-dinitro compounds in organic synthesis. 3. Syntheses of 4-nitro-1,2,3-triazoles based on gem-dinitroethylenes, Formula: C2H2N4O2, the publication is Izvestiya Akademi Nauk, Seriya Khimicheskaya (1992), 958-66, database is CAplus.

Several chemoselective approaches to the title triazoles I (R = H, Me, Bu) are developed from NaN₃ and gem-dinitroethylenes, readily available from the transformation products of dinitroacetic acid esters, N-(β,β-dinitroethyl)-N,N-dialkylamines, 2,2-dinitroethanol acetate, mixtures, of dinitroacetic acid esters with aliphatic aldehydes, or 1,1,1-trinitroalkanes. Hitherto unavailable 4-nitro-5-amino- and 4,5-dinitro-1,2,3-triazoles were prepared via successive transformations of the Me group in 4-nitro-5-methyltriazole. Nitration of 4-nitro-1,2,3-triazole with nitronium tetrafluoroborate or acetyl nitrate gave the novel 2,4-dinitro-1,2,3-triazole.

Izvestiya Akademi Nauk, Seriya Khimicheskaya published new progress about 14544-45-7. 14544-45-7 belongs to triazoles, auxiliary class Triazoles, name is 5-Nitro-1H-1,2,3-triazole, and the molecular formula is C2H2N4O2, Formula: C2H2N4O2.

Referemce:
https://en.wikipedia.org/wiki/1,2,3-Triazole,
Triazoles – an overview | ScienceDirect Topics

Ostrovskii, V.A. published the artcileQuantum chemical study of five-membered nitrogen heterocycles. I. Acid-base properties of azoles, Recommanded Product: 4H-1,2,4-Triazole, the publication is Zhurnal Organicheskoi Khimii (1993), 29(7), 1297-302, database is CAplus.

Heat of formation of azoles (pyrrole through pentazole) was accurately predicted by PM3; values calculated by AM1 and MNDO methods did not satisfactorily agree with experiment Heats of formation were also calculated for azolate anions and azole conjugate acids. Proton affinities and ionization potentials were calculated for azoles and azolate anions (PA, IP, PA^–, IP^–, resp.). Excellent LFERs were established between pK values of azoles in aqueous media and calculated PA^– and IP^– values. For pentazole, pK_a(predicted) was -2.1 ± 0.04, pK_BH+(predicted) was -9.0 ± 0.3.

Zhurnal Organicheskoi Khimii published new progress about 63598-71-0. 63598-71-0 belongs to triazoles, auxiliary class Triazole, name is 4H-1,2,4-Triazole, and the molecular formula is C2H3N3, Recommanded Product: 4H-1,2,4-Triazole.

Referemce:
https://en.wikipedia.org/wiki/1,2,3-Triazole,
Triazoles – an overview | ScienceDirect Topics

Zhu, Tianbao published the artcileLanosterol 14α-demethylase (CYP51)/histone deacetylase (HDAC) dual inhibitors for treatment of Candida tropicalis and Cryptococcus neoformans infections, Quality Control of 86386-77-8, the publication is European Journal of Medicinal Chemistry (2021), 113524, database is CAplus and MEDLINE.

Invasive fungal infections remain a challenge due to lack of effective antifungal agents and serious drug resistance. Discovery of antifungal agents with novel antifungal mechanism is important and urgent. Previously, we designed the first CYP51/HDAC dual inhibitors with potent activity against resistant Candida albicans infections. To better understand the antifungal spectrum and synergistic mechanism, herein new CYP51/HDAC dual inhibitors were designed which showed potent in vitro and in vivo antifungal activity against C. neoformans and C. tropicalis infections. Antifungal mechanism studies revealed that the CYP51/HDAC dual inhibitors acted by inhibiting various virulence factors of C. tropicalis and C. neoformans and down-regulating resistance-associated genes. This study highlights the potential of CYP51/HDAC dual inhibitors as a promising strategy for the discovery of novel broad-spectrum antifungal agents.

European Journal of Medicinal Chemistry published new progress about 86386-77-8. 86386-77-8 belongs to triazoles, auxiliary class Epoxides,Triazole,Fluoride,Salt,Sulfonic acid,Benzene, name is 1-((2-(2,4-Difluorophenyl)oxiran-2-yl)methyl)-1H-1,2,4-triazole methanesulfonate, and the molecular formula is C7H8FNO2S, Quality Control of 86386-77-8.

Referemce:
https://en.wikipedia.org/wiki/1,2,3-Triazole,
Triazoles – an overview | ScienceDirect Topics

Ren, Xiao-hui published the artcileSynthesis, crystal structures and antifungal activity of novel triazole compounds containing 1,3-dioxolane, Application In Synthesis of 86386-77-8, the publication is Yaoxue Shijian Zazhi (2012), 30(5), 344-347, database is CAplus.

To synthesize the geometric isomer of (E)-1-((4-(2,4-difluorophenyl)-2-(4-fluorostyryl)-1,3-dioxolan-4-yl)methyl)-1H-l,2,4-triazole, determine their structures by XRD and evaluate their antifungal activities in vitro, the target compounds were prepared from 1H-1,2,4-triazole and 2-chloro-2′,4′-difluoroacetophenone, the key oxirane intermediate was obtained by Corey-Chaykovsky epoxidation The key oxirane intermediate was hydrolyzed in the presence of 9% sulfuric acid, then the product was reacted with 4-fluorinecinnamaldehyde by condensation reaction to afford 6Ka and 6Kb. Their structures were characterized by ^-1H NMR, MS and XRD. Compound 6Ka belonged to monoclinic crystal system, space group P2(1)/c and had a cis configuration. While compound 6Kb belonged to monoclinic crystal system, space group P2(1)/n and had a trans configuration. Both compounds which showed strong antifungal activities in vitro against five fungi. The antifungal activities of compound 6Kb was better than that of 6Ka. The trans configuration of this kind had a predominant in vitro antifungal activities than the corresponding cis configuration.

Yaoxue Shijian Zazhi published new progress about 86386-77-8. 86386-77-8 belongs to triazoles, auxiliary class Epoxides,Triazole,Fluoride,Salt,Sulfonic acid,Benzene, name is 1-((2-(2,4-Difluorophenyl)oxiran-2-yl)methyl)-1H-1,2,4-triazole methanesulfonate, and the molecular formula is C12H13F2N3O4S, Application In Synthesis of 86386-77-8.

Referemce:
https://en.wikipedia.org/wiki/1,2,3-Triazole,
Triazoles – an overview | ScienceDirect Topics

Wang, Shu-dong published the artcileSynthesis and antifungal activity of the novel triazole compounds, SDS of cas: 86386-77-8, the publication is Yaoxue Shijian Zazhi (2011), 29(6), 426-430, database is CAplus.

To design, synthesis and evaluate the antifungal active of the novel triazole compounds based on the structure of fluconazole, the big N,N-disubstituted group was introduced and a series of compounds were synthesized, all of them were confirmed by MS and ¹H NMR, et al. Eighteen triazole compounds I(R = 2-F, 3-F, 4-F, 2-Cl, 3-Cl, 4-Cl, 2-Br, 3-Br, 2-Me, 3-Me, 4-Me, 2-NO₂, 3-NO₂, 4-NO₂, 2-CN, 3-CN, 4-CN, H) were synthesized and the antifungal activity were also evaluated against the eight common pathogenic fungi. The big N,N-disubstituted group introduced to the side chain could affected the antifungal activity.

Yaoxue Shijian Zazhi published new progress about 86386-77-8. 86386-77-8 belongs to triazoles, auxiliary class Epoxides,Triazole,Fluoride,Salt,Sulfonic acid,Benzene, name is 1-((2-(2,4-Difluorophenyl)oxiran-2-yl)methyl)-1H-1,2,4-triazole methanesulfonate, and the molecular formula is C20H19NO4, SDS of cas: 86386-77-8.

Referemce:
https://en.wikipedia.org/wiki/1,2,3-Triazole,
Triazoles – an overview | ScienceDirect Topics