Tag: M.W=100-150

Pocar, Donato published the artcileEnamines. XXXI. 4-Nitropyrazoles and 4-nitro-v-triazoles, Safety of 5-Nitro-1H-1,2,3-triazole, the publication is Gazzetta Chimica Italiana (1968), 98(8-9), 949-57, database is CAplus.

2-Morpholino-1-nitroethylene (I) was refluxed 48 hrs. with an equimolar amount p-RC6H4NHN:-CR2Cl (II) (R = H, R1 = Ph) (IIa) in anhydrous CHCl3 with excess Et3N and worked up to give 5% 1,3-diphenyl-4-nitropyrazole, m. 123° (EtOH). Similarly, I reacted with II (R = H, R1 = CO2Et) to give 20% 3-carbethoxy-1-phenyl-4-nitropyrazole, m. 145°, and with II (R = NO2, R1 = CO2Et) to give 6% 3-carbethoxy-4-nitro-1-(4-nitrophenyl)pyrazole, m. 134°. Heating I with PhN3 in a Carius tube 10 hrs. gave 60% 1-phenyl-4-nitro-v-triazole (III), m. 134°. 1-(4-Nitrophenyl)-4-nitro-v-triazole was prepared either by refluxing I with 4-nitrophenyl azide 100 hrs. in EtOH or by nitration of III, m. 201-2°, yields 75 and 80%, resp. Also prepared were 1-phenyl-5-methyl-4-nitro-v-triazole (IV) m. 144°; 1-(4-nitrophenyl)-5-methyl-4-nitro-v-triazole, m. 152°, and 1,5-diphenyl-4-nitro-v-triazole, m. 174-5°. IV was hydrogenated in EtOAc solution at atm. pressure and room temperature over Pd-C to give 90% 4-amino-1-phenyl-5-methyl-v-triazole, m. 103-4° (ligroin), also prepared in a Hofmann degradation from 1-phenyl-5-methyl-4-carboxyl-v-triazole. The same hydrogenation of III gave 4-amino-1-phenyl-v-triazole, m. 104° (H2O). 4-Nitro-v-triazole and 4-methyl-5-nitro-v-triazole were similarly prepared with p-toluenesulfonyl azide (V) 36 hrs., m.161-2 and 177°, resp. 4-Phenyl-5-nitro-v-triazole was prepared by refluxing an EtOH solution of V and α-morpholino-β-nitrostyrene 40 hrs. and working up, m. 197°, as in preparation of III.

Gazzetta Chimica Italiana 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, Safety of 5-Nitro-1H-1,2,3-triazole.

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

Cassani, Stefano published the artcileDaphnia and fish toxicity of (benzo)triazoles: Validated QSAR models, and interspecies quantitative activity-activity modeling, Computed Properties of 53817-16-6, the publication is Journal of Hazardous Materials (2013), 50-60, database is CAplus and MEDLINE.

Due to their chem. properties synthetic triazoles and benzo-triazoles ((B)TAZs) are mainly distributed to the water compartments in the environment, and because of their wide use the potential effects on aquatic organisms are cause of concern. Non testing approaches like those based on quant. structure-activity relationships (QSARs) are valuable tools to maximize the information contained in existing exptl. data and predict missing information while minimizing animal testing. Externally validated QSAR models for the prediction of acute (B)TAZs toxicity in Daphnia magna and Oncorhynchus mykiss have been developed according to the principles for the validation of QSARs and their acceptability for regulatory purposes, proposed by the Organization for Economic Co-operation and Development (OECD). These models are based on theor. mol. descriptors, and are statistically robust, externally predictive and characterized by a verifiable structural applicability domain. They were applied to predict acute toxicity for >300 (B)TAZs without exptl. data, many of which are in the pre-registration list of the REACH regulation. A model based on quant. activity-activity relationships (QAAR) has been developed, which allows for interspecies extrapolation from daphnids to fish. The importance of QSAR/QAAR, especially when dealing with specific chem. classes like (B)TAZs, for screening and prioritization of pollutants under REACH, has been highlighted.

Journal of Hazardous Materials 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, Computed Properties of 53817-16-6.

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

Kume, Masaharu published the artcileOrally active cephalosporins. II. Synthesis and structure-activity relationships of new 7β-[(Z)-2-(2-aminothiazol-4-yl)-2-hydroxyiminoacetamido]cephalosporins with 1,2,3-triazole in C-3 side chain, Application In Synthesis of 59032-27-8, the publication is Journal of Antibiotics (1993), 46(1), 177-92, database is CAplus and MEDLINE.

The synthesis, antibacterial activity and oral absorbability of the title compounds I (X = CH₂S(CH₂)_n, S(CH₂)_m, SCH₂S(CH₂)_x, CH₂SCH₂S, S(CH₂)₂S, S(CH₂)₂O, S(CH₂)₂NH; n, m = 1-3, x = 0-2) are described. Their oral absorbability was influenced by the spacer length between C-3 of a cephem nucleus and C-4′ of 1,2,3-triazole. The SCH₂S structure was also found to contribute to their good oral absorption. The quant. relationship between the bioavailability and the spacer length of cephalosporins is discussed.

Journal of Antibiotics published new progress about 59032-27-8. 59032-27-8 belongs to triazoles, auxiliary class Triazoles, name is Sodium 1,2,3-triazole-5-thiolate, and the molecular formula is C2H2N3NaS, Application In Synthesis of 59032-27-8.

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

Kume, Masaharu published the artcileOrally active cephalosporins. III. Synthesis and structure-activity relationships of new 3-heterocyclicthiomethylthio-7β-[(Z)-2-(2-aminothiazol-4-yl)-2-hydroxyiminoacetamido]-3-cephem-4-carboxylic acids, Related Products of triazoles, the publication is Journal of Antibiotics (1993), 46(2), 316-30, database is CAplus and MEDLINE.

Title compounds I (R = triazolyl, tetrazolyl, thiadiazolyl, 2-pyridyl) were synthesized. Their antibacterial activity and oral absorbability were much influenced by the structure of R. I (R = 1,2,3-thiadiazol-5-yl, 1,3,4-thiadiazol-2-yl, 5-methyl-1,3,4-thiadiazol-2-yl) exhibited potent antibacterial activity against both Gram-pos. and Gram-neg. bacteria, whereas I (R = 2-methyl-1,2,3-triazol-4-yl, 2-pyridyl) showed better oral absorption in mice than the other cephalosporins prepared

Journal of Antibiotics published new progress about 59032-27-8. 59032-27-8 belongs to triazoles, auxiliary class Triazoles, name is Sodium 1,2,3-triazole-5-thiolate, and the molecular formula is C2H2N3NaS, Related Products of triazoles.

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

Vereshchagin, L. I. published the artcileReaction of 4-nitro-1,2,3-triazole with alkylating agents and compounds with activated multiple bonds, Product Details of C2H2N4O2, the publication is Khimiya Geterotsiklicheskikh Soedinenii (1986), 932-5, database is CAplus.

Alkylating 4-nitro-1,2,3-triazole with RX (R = Me, Et, Pr, Me₂CH, EtO₂CCH₂, PhCH₂, PhCOCH₂, X = iodo, Br, Cl) in acetone gave 20-94% yields of mixtures containing isomeric I and II. Addnl. obtained were I and II (R = CHMeOBu, CH₂CH₂CN, CH:CHCOPh) by addition of BuOCH:CH₂, CH₂:CHCN, and PhCOCCH to the nitrotriazole.

Khimiya Geterotsiklicheskikh Soedinenii 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 C12H25Br, Product Details of C2H2N4O2.

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

Ried, Walter published the artcileSynthesis of new, heterocyclic phanes from 1,2,3-triazolo-4,5-dicarbonitrile, Product Details of C4HN5, the publication is Chemiker-Zeitung (1989), 113(12), 384-5, database is CAplus.

Methylation of the title compound gave the 2-Me derivative I. Double cycloaddition of I with NH₄N₃ gave the corresponding 4,5-bis(5-tetrazolyl)-1,2,3-triazole, which underwent reaction with Br(CH₂)_nBr (n = 6-8, 10) to give sym. heterophanes II.

Chemiker-Zeitung 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, Product Details of C4HN5.

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

Miroshnichenko, E. A. published the artcileEnthalpy characteristics of nitro- and fluorine-nitro derivatives heterocyclic compounds, Product Details of C2H2N4O2, the publication is International Annual Conference of ICT (2003), 122/1-122/7, database is CAplus.

The energies of combustion and sublimations of fluorine-containing heterocyclic compounds are determined The energies of combustion are determined by the method of the “dry” bomb without addition of water. This has allowed us to simplify calculation of the correction on reduction of the condition of products of combustion to 1 atm. The method of microcalorimetry was used to measure enthalpies of sublimation. From these values, the enthalpies of formation in the standard condition and in the gas phase are determined

International Annual Conference of ICT 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, Product Details of C2H2N4O2.

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

Xin, Zhen-dong published the artcileEffect of hydrogen bond on trigger bond strength of nitrotriazole, Formula: C2H2N4O2, the publication is Zhongbei Daxue Xuebao, Ziran Kexueban (2013), 34(3), 280-287, 292, database is CAplus.

The changes of bond dissociation energy(BDE) in the C-NO₂ bond upon the formation of the intermol. hydrogen-bonding interaction between HF and the nitro group of 14 kinds of nitrotriazoles and Me derivatives were investigated using the B3LYP and MP2(full) methods on the 6-311+ +G^**, 6-311++G(2df, 2p) and aug-cc-pVTZ basis sets. The result shows that the strength of the C-NO₂ bond is enhanced and the neg. charge of nitro group is increased upon complex formation. The increment of the C-NO₂ bond dissociation energies(ΔBDE) correlates well with the intermol. H-bonding interaction energies. Electron d. shifts toward the C-NO₂ bond upon complex, leading to the stronger C-NO₂ bond and weakening explosive sensitivity.

Zhongbei Daxue Xuebao, Ziran Kexueban 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 C4H11NO, Formula: C2H2N4O2.

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

Qin, Jian published the artcileThe nitrogen-rich energetic compound 4-carboxamide-5-(1H-tetrazol-5-yl)-1H-1,2,3-triazole and its 1D sodium complex: synthesis and properties, Safety of 1H-1,2,3-Triazole-4,5-dicarbonitrile, the publication is RSC Advances (2016), 6(103), 101430-101436, database is CAplus.

The new nitrogen-rich energetic compound 4-carboxamide-5-(1H-tetrazol-5-yl)-1H-1,2,3-triazole (2) and its sodium complex (3) have been synthesized using diaminomaleodinitrile as the starting material in a three step synthesis. Both of the compounds were comprehensively characterized using Fourier transform-IR spectroscopy (FT-IR), mass spectrometry (MS) and elemental anal. (EA). The sodium complex of 4-carboxamide-5-(1H-tetrazol-5-yl)-1H-1,2,3-triazole was confirmed using single-crystal X-ray diffraction for the first time. The thermal stability of the two compounds has been measured using differential scanning calorimetry (DSC), which indicated that the decomposition peak temperatures were 332.6 °C (2) and 374.1 °C (3). The d. and enthalpy of formation of 2 were calculated with Gaussian 09 and the detonation pressure (21.9 GPa) and the detonation velocity (7182 m s^-1) were predicted by Kamlet-Jacobs equations. Compound 2 was not sensitive to impact (>40 J) or friction (>360 N).

RSC Advances 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, Safety of 1H-1,2,3-Triazole-4,5-dicarbonitrile.

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