Triazoles

Kim, Jung-Bum published the artcileHighly efficient deep-blue phosphorescence from heptafluoropropyl-substituted iridium complexes, Related Products of triazoles, the publication is Chemical Communications (Cambridge, United Kingdom) (2015), 51(1), 58-61, database is CAplus and MEDLINE.

New deep-blue iridium cyclometalated difluorophenylpyridine complexes, containing of a heptafluoropropyl (HFP) substituent at the para-position to iridium in the Ph group, [Ir(2-MePy-3,5-F₂-4-R^FC₆H)₂(L₂)] [R^F = C₃F₇, MePy = 4-methyl-2-pyridinyl; L₂ = picolinato, 4-methylpicolinato, 3-(trifluoromethyl)-5-(2-pyridinyl)-1,2,4-triazolato] of 2′,4”-difluorophenyl, have a deep HOMO level and decreased shoulder electronic transition and inhibit self-quenching due to the sterically hindered group without conjugation. An OLED using [(HFP)₂Ir(mpic)] exhibited a maximum EQE of 21.4% with a CIE of (0.146, 0.165).

Chemical Communications (Cambridge, United Kingdom) 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 C8H5F3N4, Related Products of triazoles.

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

Glorian, Julien published the artcileHeat of Formation of Triazole-Based Salts: Prediction and Experimental Validation, Product Details of C2H2N4O2, the publication is Propellants, Explosives, Pyrotechnics (2021), 46(1), 124-133, database is CAplus.

This work contributes to the growing interest in predictions linked with energetic salts. A reliable method to accurately compute the heat of formation of triazole-based salts was investigated. Calculations were based on Born-Haber energy cycles: gas-phase enthalpy of ions and lattice enthalpy were calculated sep. Ten triazole-based salts were synthesized and fully characterized. Their heat of combustion was measured by bomb calorimeter. Gas-phase heat of formation of cations and anions were computed at four different levels of theory: B3LYP 6-31G(d,p), CBS-4M, CBS-QB3, and G4. Ionic volumes were calculated at the B3LYP 6-31G(d,p) level with and without corrections. Lattice enthalpy estimations, based on calculated ionic volumes, were performed with the help of Jenkins and Gutowski methods. Combinations of the obtained results (gas-phase enthalpy of ions and lattice enthalpy) were used in the Born-Haber approach to predict solid phase enthalpy of formation of studied energetic salts. Direct comparison with exptl. measurements enabled the identification of the most reliable path for energetic salt standard enthalpy of formation prediction.

Propellants, Explosives, Pyrotechnics 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, Product Details of C2H2N4O2.

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

Glorian, Julien published the artcileHeat of Formation of Triazole-Based Salts: Prediction and Experimental Validation, Related Products of triazoles, the publication is Propellants, Explosives, Pyrotechnics (2021), 46(1), 124-133, database is CAplus.

This work contributes to the growing interest in predictions linked with energetic salts. A reliable method to accurately compute the heat of formation of triazole-based salts was investigated. Calculations were based on Born-Haber energy cycles: gas-phase enthalpy of ions and lattice enthalpy were calculated sep. Ten triazole-based salts were synthesized and fully characterized. Their heat of combustion was measured by bomb calorimeter. Gas-phase heat of formation of cations and anions were computed at four different levels of theory: B3LYP 6-31G(d,p), CBS-4M, CBS-QB3, and G4. Ionic volumes were calculated at the B3LYP 6-31G(d,p) level with and without corrections. Lattice enthalpy estimations, based on calculated ionic volumes, were performed with the help of Jenkins and Gutowski methods. Combinations of the obtained results (gas-phase enthalpy of ions and lattice enthalpy) were used in the Born-Haber approach to predict solid phase enthalpy of formation of studied energetic salts. Direct comparison with exptl. measurements enabled the identification of the most reliable path for energetic salt standard enthalpy of formation prediction.

Propellants, Explosives, Pyrotechnics 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, Related Products of triazoles.

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

Abu-Eittah, Rafie H. published the artcileMolecular-orbital treatment of some heterocycles with three hetero-atoms and their benzo-derivatives, Recommanded Product: 4H-1,2,4-Triazole, the publication is International Journal of Quantum Chemistry (1985), 28(6), 731-40, database is CAplus.

MO INDO procedures were carried out on the tautomers of 1,2,4-triazole and its benzo derivative as well as on 1,2,5-oxadiazole and its benzo derivative Calculations of the transition energy as well as the dipole moment helped to predict the predominant tautomer in an equilibrium mixture The correspondence between the calculated and observed data is satisfactory. The results of calculations indicated some differences in the electronic structures of the tautomers of a compound

International Journal of Quantum 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, Recommanded Product: 4H-1,2,4-Triazole.

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

Shin, Hyun published the artcileControlling Horizontal Dipole Orientation and Emission Spectrum of Ir Complexes by Chemical Design of Ancillary Ligands for Efficient Deep-Blue Organic Light-Emitting Diodes, Name: 2-[5-(Trifluoromethyl)-1H-1,2,4-triazol-3-yl]pyridine, the publication is Advanced Materials (Weinheim, Germany) (2019), 31(21), n/a, database is CAplus and MEDLINE.

Deep-blue emitting Iridium (Ir) complexes with horizontally oriented emitting dipoles are newly designed and synthesized through engineering of the ancillary ligand, where 2′,6′-difluoro-4-(trimethylsilyl)-2,3′-bipyridine (dfpysipy) is used as the main ligand. Introduction of a trimethylsilyl group at the pyridine and a nitrogen at the difluoropyrido group increases the bandgap of the emitter, resulting in deep-blue emission. Addition of a Me group (mpic) to a picolinate (pic) ancillary ligand or replacement of an acetate structure of pic with a perfluoromethyl-triazole structure (fptz) increases the horizontal component of the emitting dipoles in sequence of mpic (86%) > fptz (77%) > pic (74%). The organic light-emitting diode (OLED) using the Ir complex with the mpic ancillary ligand shows the highest external quantum efficiency (31.9%) among the reported blue OLEDs with a y-coordinate value lower than 0.2 in the 1931 Commission Internationale de L’Eclairage (CIE) chromaticity diagram.

Advanced Materials (Weinheim, Germany) 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 0, Name: 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

Ogretir, Cemil published the artcileQuantum chemical studies on tautomerism and basicity behavior of some 1,2,4-triazole derivatives, HPLC of Formula: 63598-71-0, the publication is Turkish Journal of Chemistry (2010), 34(6), 977-988, database is CAplus.

The acidity constants, relative stabilities, and tautomeric equilibrium constants of some 1,2,4-triazole derivatives were determined using the d. functional theory (DFT) with the B3LYP method and 6-311G(d,p) basis set. The integral equation formalism version of the polarizable continuum model (IEFPCM) was used in the calculations of the aqueous phase. The calculated tautomeric equilibrium and relative stabilities values revealed that the 4H-1,2,4 triazole form for all studied mols. was favored over the 1H-1,2,4 triazole form. Protonation processes indicated the predominance of the 1H-1,2,4 triazole form over the 2H-1,2,4 triazole form. The correlation attempt between the exptl. and the calculated acidity constants, pK_a values, revealed that they are quite close to the exptl. values and they correlate well with a regression of around unity (R² = 1).

Turkish Journal of 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, HPLC of Formula: 63598-71-0.

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

Jiang, Zhigan published the artcileDesign, synthesis and antifungal activity of novel triazole derivatives containing substituted 1,2,3-triazole-piperidine side chains, Recommanded Product: 1-((2-(2,4-Difluorophenyl)oxiran-2-yl)methyl)-1H-1,2,4-triazole methanesulfonate, the publication is European Journal of Medicinal Chemistry (2014), 490-497, database is CAplus and MEDLINE.

Due to increasing incidence of invasive fungal infections and severe drug resistance to triazole antifungal agents, a series of novel antifungal triazoles with substituted triazole-piperidine side chains was designed and synthesized. Most of the target compounds showed good inhibitory activity against a variety of clin. important fungal pathogens. In particular, compounds I (R = Ac or OCF₃) were highly active against Candida albicans and Cryptococcus neoformans with MIC values in the range of 0.125 μg/mL to 0.0125 μg/mL. They represent promising leads for the development of new generation of triazole antifungal agents. Mol. docking studies revealed that the target compounds interacted with CACYP51 mainly through hydrophobic and Van der Waals interactions.

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 C12H13F2N3O4S, Recommanded Product: 1-((2-(2,4-Difluorophenyl)oxiran-2-yl)methyl)-1H-1,2,4-triazole methanesulfonate.

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

Politzer, Peter published the artcileDensity functional analysis of a decomposition of 4-nitro-1,2,3-triazole through the evolution of N₂, Application In Synthesis of 84406-63-3, the publication is International Journal of Quantum Chemistry (1997), 61(3), 389-392, database is CAplus.

A d.-functional computational study shows that 4-nitro-1,2,3-triazole, which is highly impact sensitive, can decompose via ring opening and subsequent N₂ evolution, with the net release of 12 kcal/mol. An input of 53 kcal/mol is required to initiate the process.

International Journal of Quantum Chemistry 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, Application In Synthesis of 84406-63-3.

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

Sirci, Francesco published the artcileLigand-, structure- and pharmacophore-based molecular fingerprints: a case study on adenosine A₁, A_2A, A_2B, and A₃ receptor antagonists, Safety of 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, the publication is Journal of Computer-Aided Molecular Design (2012), 26(11), 1247-1266, database is CAplus and MEDLINE.

FLAP fingerprints are applied in the ligand-, structure- and pharmacophore-based mode in a case study on antagonists of all four adenosine receptor (AR) subtypes. Structurally diverse antagonist collections with respect to the different ARs were constructed by including binding data to human species only. FLAP models well discriminate “active” (=highly potent) from “inactive” (=weakly potent) AR antagonists, as indicated by enrichment curves, numbers of false positives, and AUC values. For all FLAP modes, model predictivity slightly decreases as follows: A_2BR > A_2AR > A₃R > A₁R antagonists. General performance of FLAP modes in this study is: ligand- > structure- > pharmacophore- based mode. We also compared the FLAP performance with other common ligand- and structure-based fingerprints. Concerning the ligand-based mode, FLAP model performance is superior to ECFP4 and ROCS for all AR subtypes. Although focusing on the early first part of the A_2A, A_2B and A₃ enrichment curves, ECFP4 and ROCS still retain a satisfactory retrieval of actives. FLAP is also superior when comparing the structure-based mode with PLANTS and GOLD. In this study we applied for the first time the novel FLAPPharm tool for pharmacophore generation. Pharmacophore hypotheses, generated with this tool, convincingly match with formerly published data. Finally, we could demonstrate the capability of FLAP models to uncover selectivity aspects although single AR subtype models were not trained for this purpose.

Journal of Computer-Aided Molecular Design 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 C8H14O2, Safety of 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.

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

Zhang, Xueli published the artcileA simple, fast and convenient new method for predicting the stability of nitro compounds, Product Details of C2H2N4O2, the publication is Journal of Computer-Aided Molecular Design (2015), 29(5), 471-483, database is CAplus and MEDLINE.

A new method has been proposed to understand and predict the stability of nitro compounds This method uses the maximum electron densities at the critical points of two N-O bonds of nitro groups (ρ_max), and it is more simple and faster than the existing methods and applicable to bigger systems. The correlations between the ρ_max and total energy (E), bond lengths (R_C-NO2, R_N-NO2 and R_O-NO2), bond dissociation energy (BDE), and impact sensitivity (h₅₀) reveal that the mol. stability, which can be reflected by E, R, BDE and h₅₀, generally decreases with the increasing ρ_max. The compound with the larger ρ_max is less stable. For the nitrating reaction, the smaller ρ_max of the product generally implies the easier and faster reaction and the higher occurrence ratio of the product. Therefore, ρ_max can be applied to predict the stability of nitro compounds and the easiness of the nitrating reaction.

Journal of Computer-Aided Molecular Design 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 C12H23N3S, Product Details of C2H2N4O2.

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