Tag: M.W=100-150

Cao, Wenli published the artcile4,5-Dicyano-1,2,3-Triazole-A Promising Precursor for a New Family of Energetic Compounds and Its Nitrogen-Rich Derivatives: Synthesis and Crystal Structures, Safety of 1H-1,2,3-Triazole-4,5-dicarbonitrile, the publication is Molecules (2021), 26(21), 6735, database is CAplus and MEDLINE.

The nitrogen-rich compounds and intermediates with structure of monocyclic, bicyclic, and fused rings based on 1,2,3-triazole were synthesized and prepared by using a promising precursor named 4,5-dicyano-1,2,3-triazole, which was obtained by the cyclization reaction of diaminomaleonitrile. Their structure and configurational integrity were assessed by Fourier transform-IR spectroscopy (FT-IR), mass spectrometry (MS), and elemental anal. (EA). Addnl., fourteen compounds were further confirmed by X-ray single crystal diffraction. Meanwhile, the phys. properties of four selected compounds including thermal stability, detonation parameters, and sensitivity were also estimated All these compounds could be considered to construct more abundant 1,2,3-triazole-based neutral energetic mols., salts, and complex compounds, which need to continue study in the future in the field of energetic materials.

Molecules 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

Yang, Zhen-Li published the artcileSynthesis and investigation of alkaline energetic coordination polymers based on 1,2,3-triazole-4,5-dicarboxylic acid for green component of pyrotechnics, Safety of 1H-1,2,3-Triazole-4,5-dicarbonitrile, the publication is CrystEngComm (2020), 22(22), 3768-3776, database is CAplus.

Research on novel energetic coordination polymers (ECPs) has become increasingly important for energetic materials; numerous ECPs have been reported and found to be potential energetic materials. In this study, 1,2,3-triazole-4,5-dicarboxylic acid was synthesized by an innovative synthetic route, and its complexes with alkali metals (Li, Na, K, Rb, Cs) were synthesized and comprehensively characterized by single-crystal X-ray diffraction, elemental anal., FT-IR and mass spectra. Most of the synthesized complexes exhibit excellent thermostability, with decomposition temperatures ranging from 312 to 334 °C, and they show good exptl. densities. Addnl., the non-isothermal kinetic parameters and thermodn. parameters were calculated for all prepared ECPs. The combustion flames of the five complexes are in a range of characteristic flame colors (from purple-red to blue). At the same time, all the synthesized CPs have remarkable insensitivity toward friction and impact (FS > 360 N, IS > 40 J), which makes them promising component candidates for chlorine-free “green” pyrotechnics.

CrystEngComm 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 C7H5Br2F, 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

Shchepin, Roman published the artcileInfluence of heterocyclic and oxime-containing farnesol analogs on quorum sensing and pathogenicity in Candida albicans, Recommanded Product: Sodium 1,2,3-triazole-5-thiolate, the publication is Bioorganic & Medicinal Chemistry (2008), 16(4), 1842-1848, database is CAplus and MEDLINE.

A series of synthetic mols. combining a geranyl backbone with a heterocyclic or oxime head group are quorum-sensing mols. that block the yeast to mycelium transition in the dimorphic fungus Candida albicans. A number of the analogs have an IC₅₀ ≤ 10 μM, a level of potency essentially identical to the natural quorum sensing signal, the sesquiterpene farnesol. Two of the most potent analogs, neither toxic toward healthy mice, display remarkably different effects when co-administered with C. albicans. While neither offers protection from candidiasis, one analog mimics farnesol in acting as a virulence factor, whereas the other has no effect. The results offer the first example of highly potent synthetic fungal quorum-sensing mols., and provide the first evidence for the ability to decouple quorum sensing and virulence.

Bioorganic & Medicinal Chemistry 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 C13H16BFO3, Recommanded Product: Sodium 1,2,3-triazole-5-thiolate.

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

Gareev, G. A. published the artcileVinyl ethers of nitramino alcohols, Category: triazoles, the publication is Zhurnal Organicheskoi Khimii (1991), 27(11), 2261-8, database is CAplus.

Vinyl exchange reaction of nitramino alcs. with vinyl acetate catalyzed by Hg(OAc)₂ and BF₃.Et₂O, and also dehydrochlorination of 2-chloroethyl ether of 2-nitro-2-aza-1-propanol by bases in the presence of phase-transfer catalysts or by the reaction of K salts of methylnitramine with vinyl ethers of 2-chloroethanol or ethylene glycol mononitrate gives vinyl ethers containing a nitramine fragment. Electrophilic addition reactions of carboxylic acids and heterocyclic NH-acids at the multiple bond of the vinyl ether of 2-nitro-2-aza-1-propanol were studied. In addition to the normal addition reaction at the multiple bond substitution of the vinyloxy group on the acid residue also takes place. Thus, treating MeN(NO₂)CH₂OCH:CH₂ with azoles I (R = Ph, Me, X = Y = N; R = NO₂, X = N, Y = CH; R = NO₂, X = CH, Y = N) gave 14-85% azoles II.

Zhurnal Organicheskoi Khimii 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, Category: triazoles.

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

Vereshchagin, L. I. published the artcileSynthesis of 4-nitro-1,2,3-triazoles, Category: triazoles, the publication is Zhurnal Organicheskoi Khimii (1989), 25(8), 1744-7, database is CAplus.

The title compound I (R = H) was prepared in 94% yield by elimination of the 2,4-(O₂N)₂C₆H₄ group from I [R = 2,4-(O₂N)₂C₆H₄] with NaOMe-MeOH and in 19% by elimination of the 4,2-Br(O₂N)C₆H₄ group from I [R = 4,2-Br(O₂N)C₆H₄] with NaOMe-MeOH. The corresponding 1-oxide of I (R = H) was also obtained.

Zhurnal Organicheskoi Khimii 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 C3H6O2, Category: triazoles.

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

Cho, Soo Gyeong published the artcileOptimization of neural networks architecture for impact sensitivity of energetic molecules, Recommanded Product: 4-Nitro-2H-1,2,3-triazole, the publication is Bulletin of the Korean Chemical Society (2005), 26(3), 399-408, database is CAplus.

Neural network (NN) studies were used to predict impact sensitivity of various explosive mols. A total of 234 explosive mols. were taken from a single database and 39 mol. descriptors were computed for each explosive mol. Optimization of NN architecture was done by examining 7 sets of mol. descriptors and varying the number of hidden neurons. To optimize NN architecture, 17 mol. descriptors were used, composed of compositional and topol. descriptors in an input layer, and 2 hidden neurons in a hidden layer.

Bulletin of the Korean Chemical Society 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, Recommanded Product: 4-Nitro-2H-1,2,3-triazole.

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

Gamezo, V. N. published the artcileTheoretical analysis of the effects of nitration of the explosive properties of triazoles: 4-nitro-2H-1,2,3-triazole and 4,5-dinitro-2H-1,2,3-triazole, Quality Control of 84406-63-3, the publication is Journal of Molecular Structure: THEOCHEM (1995), 337(2), 189-97, database is CAplus.

At the mol. level, the ground-state intrinsic energies of the C-NO₂ and N-N bonds and the excited-state bond polarities of the 4-nitro- and 4,5-dinitro-2H-1,2,3-triazoles were compared using their theor. optimized geometries. Their enthalpies of formation were calculated using a modified Xα approach; finally, their explosive characteristics were studied at the macroscopic level with the help of the thermodn. code of Kondrikov-Sumin. With respect to the planar mononitro derivative, the second nitration provokes: (1) a torsion of ∼30° of the two nitro groups, (2) a significantly decreased C-N bond dissociation energy, by ∼9 kcal/mol, together with a weakening of the N-N bonds, thus reducing thermal stability, (3) an increase of C-NO₂ and N-N bond polarities in the electronically excited states, correlated with a decreased shock sensitivity, and (4) an increase in gas-phase enthalpy of formation, from -25 kcal/mol (or -51 kcal/mol, estimated for the condensed phase) for the mononitro derivative to +65 kcal/mol (e.g., +50 kcal/mol) for the dinitro compound Using these enthalpy results and a Kondrikov-Sumin-like equation of state, one can describe the ideal velocity of detonation D_CJ as a function of the d. ρ₀ by D_CJ = 0.337 + 3.86ρ₀ ,and D_CJ = 2.246 + 3.61ρ₀ for the mononitro and dinitro derivatives, resp., thus giving the corresponding detonation velocities of 6.5 and 8.0 km/s for an assumed d. of 1.6 g/m³.

Journal of Molecular Structure: THEOCHEM 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

Nichols, Charles M. published the artcileGas-Phase Acidities of Nitrated Azoles as Determined by the Extended Kinetic Method and Computations, Application In Synthesis of 84406-63-3, the publication is Journal of Physical Chemistry A (2015), 119(2), 395-402, database is CAplus and MEDLINE.

Making use of the extended kinetic method and the alternative method for data anal., we have exptl. determined ΔH°_acid (kcal/mol) for six mononitrated azole species (2-nitropyrrole = 337.0, 3-nitropyrrole = 335.8, 3-nitropyrazole = 330.5, 4-nitropyrazole = 329.5, 2-nitroimidazole = 327.4, and 4-nitroimidazole = 325.0). We report an absolute uncertainty of ±2.2 kcal/mol that arises from the uncertainties of the reference acids; the relative values are known within 0.4 kcal/mol. Combining these exptl. ΔH°_acid values with ΔS°_acid values calculated at the B3LYP/aug-cc-pVTZ level of theory, we report ΔG°_acid (kcal/mol) for the nitroazoles (2-nitropyrrole = 329.4, 3-nitropyrrole = 328.4, 3-nitropyrazole = 323.1, 4-nitropyrazole = 322.0, 2-nitroimidazole = 319.7, and 4-nitroimidazole = 317.6); the absolute uncertainties are ±2.4 kcal/mol. In addition to the exptl. studies, we have computationally investigated the gas-phase acidities and electron affinities of the azoles in this work, as well as higher-order aza- and dinitro-substituted azoles. We discuss trends in the stabilities of the deprotonated azoles based on aza substitution and nitro group placement. 4-Nitroimidazole has already found use as the anionic component in ionic liquids, and we propose that the addnl. nitrated azolate ions are potential candidates for the anionic component of ionic liquids

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, Application In Synthesis of 84406-63-3.

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

Trifonov, R. E. published the artcileBasicity of 1,2,3-triazole and some of its derivatives, Application of 5-Nitro-1H-1,2,3-triazole, the publication is Zhurnal Organicheskoi Khimii (1995), 31(6), 928-33, database is CAplus.

The following pK_BH⁺ values were found: 1,2,3-triazole, -0.16; 4-nitro-1,2,3-triazole, -6.80; 1-phenyl-1,2,3-triazole, -0.11; 2-phenyl-1,2,3-triazole, -5.21; 4-phenyl-1,2,3-triazole, -5.36. The values for the phenyl-1,2,3-triazoles were discussed in terms of the structure of the conjugate acids and nπ-interactions.

Zhurnal Organicheskoi Khimii 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 C6H8N2, Application of 5-Nitro-1H-1,2,3-triazole.

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

Hebert, T. J. published the artcileThe influence of solvent upon the optical rotation of diethyl tartrate, Synthetic Route of 53817-16-6, the publication is Proceedings of the Iowa Academy of Science (1927), 218-9, database is CAplus.

Determination, of the [α] of di-Et tartrate in various mixed solvents have been made at 25° and 30°, with 2 different concentrations of the ester. The solvents used were EtOH, MeOH, C₆H₆ and PhMe and the binary mixtures of each solvent with each of the remaining solvents. The mixed solvents were made on a mol. fraction basis. The [α] was found to be dependent on the composition of the mixed solvent, upon the concentration of the ester and upon the temperature It was also found to be influenced by the nature and proportions of the 2 solvents forming the binary mixture

Proceedings of the Iowa Academy of Science 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, Synthetic Route of 53817-16-6.

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