Month: December 2022

Wu, Qiong published the artcileMolecular design of trinitromethyl-substituted nitrogen-rich heterocycle derivatives with good oxygen balance as high-energy density compounds, Synthetic Route of 14544-45-7, the publication is Structural Chemistry (2013), 24(5), 1725-1736, database is CAplus.

D. functional theory method was used to study the heats of formation (HOFs), electronic structure, energetic properties, and pyrolysis mechanism of a series of trinitromethyl-substituted heterocycle (including triazole, tetrazole, furazan, tetrazine, and fused heterocycles) derivatives It is found that the fused ring, tetrazine and tetrazole are effective structural units for increasing the HOFs of the derivatives The substitution of the combination of nitro and trinitromethyl is very useful for improving their HOFs. The calculated energetic properties indicate that the combination of the nitro and trinitromethyl is very helpful for improving their detonation properties and oxygen balances (OB). Most of the title compounds have a good OB over zero. The OB of six compounds are very high and over 22. An anal. of the bond dissociation energies for several relatively weak bonds suggests that the N-O bond in the ring is a trigger bond for BIII-1, CI-3, and CI-4, and the ring-NO₂ and (NO₂)₂C-NO₂ bond cleavage is likely to happen in thermal decomposition for the remaining compounds Considering the detonation performance and thermal stability, seven compounds could be regarded as potential candidates for high-energy compounds Four compounds may be used as the novel high-energy oxidizers.

Structural Chemistry 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 C18H26ClN3O, Synthetic Route of 14544-45-7.

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

Sheng, Chunquan published the artcileSynthesis and antifungal activity of novel triazole antifungal agents, Category: triazoles, the publication is Yaoxue Xuebao (2004), 39(12), 984-989, database is CAplus and MEDLINE.

21 1-(1H-1,2,4-triazolyl)-2-(2,4-difluorophenyl)-3-(4-substituted-1-piperazinyl)-2-propanol derivatives were synthesized based on the three-dimensional structure of P 450 cytochrome 14α-sterol demethylase (CYP51), and their antifungal activities were also evaluated. Results of preliminary biol. tests showed that most of the synthetic compounds exhibited activities against the eight common pathogenic fungi to some extent and the activities against deep fungi were higher than those against shallow fungi. In general, Ph and pyridinyl analogs showed higher antifungal activity than the phenylacyl analogs. Several synthetic compounds showed higher antifungal activities than fluconazole and terbinafine. Four of them, e.g. I, showed the best antifungal activities with broad antifungal spectrum and were chosen for further study.

Yaoxue Xuebao 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 C6H6N2O, Category: triazoles.

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

Sheng, Chunquan published the artcileSynthesis of N-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1H-1,2,4-triazol-1-yl)propyl]-N’-phenyl-1,2,4-triazol-3-one derivatives as fungicides, Product Details of C12H13F2N3O4S, the publication is Zhongguo Yaoxue Zazhi (Beijing, China) (2006), 41(6), 469-471, database is CAplus.

A series of triazole antifungal agents were synthesized in order to discover highly active, low-toxicity, broad-spectrum compounds 2-[2-(2,4-Difluorophenyl)-2-hydroxy-3-(1H-1,2,4-triazol-1-yl)propyl]-4-(phenyl)-1,2,4-triazol-3-one derivatives were designed and synthesized on the basis of the three dimensional structure of P 450 cytochrome-dependent 14α-sterol demethylase (CYP51). Their antifungal activities were also evaluated. The results of preliminary biol. tests showed that all compounds exhibited activity against eight common pathogenic fungi, and the activities against deep fungi were higher than that against shallow fungi. The compounds thus prepared were screened against Cryptococcus neoformans, Candida albicans, Candida tropicalis, Candida parapsilosis, Fonsecaea pedrosoi, Trichophyton rubrum, Sporothrix schenckii. All the title compounds showed high antifungal activities against Candida albicans. One compound showed optimum antifungal activity with broad antifungal spectrum, and is chosen for further structural optimization.

Zhongguo Yaoxue Zazhi (Beijing, China) 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 C18H10, Product Details of C12H13F2N3O4S.

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

Lei, Fengbin published the artcileTheoretical research on structures and detonation performance for nitro derivatives of triazole, Safety of 4-Nitro-2H-1,2,3-triazole, the publication is Binggong Xuebao (2011), 32(1), 8-16, database is CAplus.

Twenty-one nitrotriazole compounds and its derivatives were calculated by d. functional theory. Their optimized geometries and electronic structures were computed at the B3LYP/6-31 + G (d,p) level. The optimized geometries of these compounds show that they have no imaginary frequencies, and they are stable on the potential energy surface. The heat capacity and enthalpy of some representative compounds at different temperatures were obtained by statistic thermodn. In order to calculate the standard enthalpies of formation for the derivatives of nitrotriazole, the isodesmic reactions were designed. The average molar volume and theor. d. were estimated using the Monte-Carlo method based on 0.001 e · bohr^-3 d. space. Furthermore, the detonation velocity and pressure of the derivatives were estimated using the Kamlet-Jacbos equation. The ring of triazole has some aromaticity and the detonation velocities of these compounds are between 7.08 and 9.53 km/s. Detonation performance shows that these compounds are very good candidates for energetic material.

Binggong Xuebao published new progress about 84406-63-3. 84406-63-3 belongs to triazoles, auxiliary class Triazole,Nitro Compound, name is 4-Nitro-2H-1,2,3-triazole, and the molecular formula is C2H2N4O2, Safety of 4-Nitro-2H-1,2,3-triazole.

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

Lei, Fengbin published the artcileTheoretical research on structures and detonation performance for nitro derivatives of triazole, Quality Control of 14544-45-7, the publication is Binggong Xuebao (2011), 32(1), 8-16, database is CAplus.

Twenty-one nitrotriazole compounds and its derivatives were calculated by d. functional theory. Their optimized geometries and electronic structures were computed at the B3LYP/6-31 + G (d,p) level. The optimized geometries of these compounds show that they have no imaginary frequencies, and they are stable on the potential energy surface. The heat capacity and enthalpy of some representative compounds at different temperatures were obtained by statistic thermodn. In order to calculate the standard enthalpies of formation for the derivatives of nitrotriazole, the isodesmic reactions were designed. The average molar volume and theor. d. were estimated using the Monte-Carlo method based on 0.001 e · bohr^-3 d. space. Furthermore, the detonation velocity and pressure of the derivatives were estimated using the Kamlet-Jacbos equation. The ring of triazole has some aromaticity and the detonation velocities of these compounds are between 7.08 and 9.53 km/s. Detonation performance shows that these compounds are very good candidates for energetic material.

Binggong Xuebao 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, Quality Control of 14544-45-7.

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

Xu, Jun published the artcileSynthesis and antifungal activity of N-[3-(1H-1,2,4-triazol-1-yl)-2-(2,4-difluorophenyl)-2-hydroxypropyl]aminoacetic acid and its derivatives, Related Products of triazoles, the publication is Zhongguo Yaowu Huaxue Zazhi (1998), 8(3), 182-187, database is CAplus.

N-[3-(1H-1,2,4-Triazole-1-yl)-2-(2,4-difluorophenyl)-2-hydroxypropyl]aminoacetic acid and its 9 derivatives were designed and synthesized and evaluated for antifungal activities in vitro. The results of preliminary antifungal tests showed that some compounds exhibited potent activities against dermophytes, but lower activities against systematic pathogenic fungi except Cladosporium carrioni. The activities of compounds (5e) and (5h) were markedly superior to fluconazole, but less potent than those of ketoconazole in vitro.

Zhongguo Yaowu Huaxue 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 C7H5Cl2NO, Related Products of triazoles.

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

Lu, Meiheng published the artcileThermochemistry and Initial Decomposition Pathways of Triazole Energetic Materials, Quality Control of 84406-63-3, the publication is Journal of Physical Chemistry A (2020), 124(15), 2951-2960, database is CAplus and MEDLINE.

A thorough investigation of the initial decomposition pathways of triazoles and their nitro-substituted derivatives has been conducted using the MP2 method for optimization and DLPNO-CCSD(T) method for energy. Different initial thermolysis mechanisms are proposed for 1,2,4-triazole and 1,2,3-triazole, the two kinds of triazoles. The higher energy barrier of the primary decomposition path of 1,2,4-triazole (H-transfer path, ~52 kcal/mol) compared with that of 1,2,3-triazole (ring-open path, ~45 kcal/mol) shows that 1,2,4-triazole is more stable, consistent with exptl. observations. For nitro-substituted triazoles, more dissociation channels associated with the nitro group have been obtained and found to be competitive with the primary decomposition paths of the triazole skeleton in some cases. Besides, the effect of the nitro group on the decomposition pattern of the triazole skeleton has been explored, and it has been found that the electron-withdrawing nitro group has an opposite effect on the primary dissociation channels of 1,2,4-triazole derivatives and 1,2,3-triazole derivatives

Journal of Physical Chemistry A published new progress about 84406-63-3. 84406-63-3 belongs to triazoles, auxiliary class Triazole,Nitro Compound, name is 4-Nitro-2H-1,2,3-triazole, and the molecular formula is C2H2N4O2, Quality Control of 84406-63-3.

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

Lu, Meiheng published the artcileThermochemistry and Initial Decomposition Pathways of Triazole Energetic Materials, Recommanded Product: 5-Nitro-1H-1,2,3-triazole, the publication is Journal of Physical Chemistry A (2020), 124(15), 2951-2960, database is CAplus and MEDLINE.

A thorough investigation of the initial decomposition pathways of triazoles and their nitro-substituted derivatives has been conducted using the MP2 method for optimization and DLPNO-CCSD(T) method for energy. Different initial thermolysis mechanisms are proposed for 1,2,4-triazole and 1,2,3-triazole, the two kinds of triazoles. The higher energy barrier of the primary decomposition path of 1,2,4-triazole (H-transfer path, ~52 kcal/mol) compared with that of 1,2,3-triazole (ring-open path, ~45 kcal/mol) shows that 1,2,4-triazole is more stable, consistent with exptl. observations. For nitro-substituted triazoles, more dissociation channels associated with the nitro group have been obtained and found to be competitive with the primary decomposition paths of the triazole skeleton in some cases. Besides, the effect of the nitro group on the decomposition pattern of the triazole skeleton has been explored, and it has been found that the electron-withdrawing nitro group has an opposite effect on the primary dissociation channels of 1,2,4-triazole derivatives and 1,2,3-triazole derivatives

Journal of Physical Chemistry A 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, Recommanded Product: 5-Nitro-1H-1,2,3-triazole.

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

Xu, Zhimin published the artcileTriphenylphosphine-assisted dehydroxylative Csp³-N bond formation via electrochemical oxidation, Related Products of triazoles, the publication is Chemical Communications (Cambridge, United Kingdom) (2019), 55(100), 15089-15092, database is CAplus and MEDLINE.

A dehydroxylative Csp³-N coupling reaction assisted by triphenylphosphine has been developed through electrochem. oxidation The reaction proceeds via anodic oxidation of triphenylphosphine to generate its corresponding radical cation, followed by reacting with hydroxyl groups to form alkoxy triphenylphosphonium ions, which are trapped by azoles or amides to construct C-N bonds. This method provides an efficient electrochem. strategy of activating hydroxyl groups to form C-N bonds under mild conditions.

Chemical Communications (Cambridge, United Kingdom) published new progress about 84406-63-3. 84406-63-3 belongs to triazoles, auxiliary class Triazole,Nitro Compound, name is 4-Nitro-2H-1,2,3-triazole, and the molecular formula is C10H14O2, Related Products of triazoles.

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

Shao, Xiaoqing published the artcileDecarboxylative C_sp³-N Bond Formation by Electrochemical Oxidation of Amino Acids, Formula: C2H2N4O2, the publication is Organic Letters (2019), 21(22), 9262-9267, database is CAplus and MEDLINE.

Decarboxylative C_sp3-N coupling reactions have been developed through electrochem. oxidation of amino acids. The reaction proceeds via anodic oxidative decarboxylation of carboxylic acids to form stabilized carbocations, which are trapped by azoles or amides to construct C-N bonds. This method avoids the preactivation of carboxylic acids and the use of expensive transition-metals and external chem. oxidants.

Organic Letters published new progress about 84406-63-3. 84406-63-3 belongs to triazoles, auxiliary class Triazole,Nitro Compound, name is 4-Nitro-2H-1,2,3-triazole, and the molecular formula is C13H19Br2ClN2O, Formula: C2H2N4O2.

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