Tag: M.W=100-150

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

Rashid, Al Mamunur Md. published the artcileHeat of formation predictions of various nitro-substituted azoles by G4MP2-SFM scheme, Application of 5-Nitro-1H-1,2,3-triazole, the publication is Theoretical Chemistry Accounts (2015), 134(11), 1-11, database is CAplus.

Heats of formation (ΔH_f) of various nitro-substituted azoles were predicted by Gaussian-4 MP2 combining with systematic fragmentation method (SFM), G4MP2-SFM. The overall mean absolute deviations and root-mean-square deviations of the particular opt-G4SFM(1,2) scheme are 2.0 and 2.6 kcal/mol, resp., on the predictions of 48 mols. Overall, each addnl. nitrogen in the azole ring increases ΔH_f by 10-30 kcal/mol. While the effect of the NO₂ substitution to carbon (NO₂(C)) is minor, that to nitrogen (NO₂(N)) increases ΔH_f by 15-32 kcal/mol. In addition, we found that second-neighbor contribution is also significant for nonbonding interactions between NO₂ groups, which increase ΔH_f by 3-4 kcal/mol.

Theoretical Chemistry Accounts 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, Application of 5-Nitro-1H-1,2,3-triazole.

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

Rashid, Al Mamunur Md. published the artcileHeat of formation prediction by G4MP2-SFM schemes: An application to various nitroazole derivatives, Safety of 4-Nitro-2H-1,2,3-triazole, the publication is Computational & Theoretical Chemistry (2018), 148-159, database is CAplus.

Our G4MP2-SFM parameterization schemes have been applied to the various azole derivatives including imidazole, triazole, tetrazole, imidazolidine, [1,2,4]triazolo[4,3-a][1,3,5]triazine, tetrazine and pyrimidine, in order to establish a set of parameters for the reliable and fast heat of formation (ΔH^o_f) predictions. It is shown that a parameterization on such complex systems is possible, yielding an overall mean absolute deviation (MAD) and root mean square deviation (RMSD) to be 3.5kcal/mol and 4.3kcal/mol, resp. compared to full G4MP2. During the development of the parameters, we have found that nonbonded interactions are very important to predict the ΔH^o_f of high energy materials (HEMs). While both mol. weight and the number of NO₂ substituents rarely affect the ΔH^o_f magnitude, the geometric configurations and the number of heteroatoms in the azole ring significantly change it.

Computational & Theoretical 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, Safety of 4-Nitro-2H-1,2,3-triazole.

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

Vinogradov, V. M. published the artcileNitropyrazoles. 4. N-Amination under pH control, SDS of cas: 84406-63-3, the publication is Izvestiya Akademii Nauk, Seriya Khimicheskaya (1993), 1434-1436, database is CAplus.

N-amination of pyrazoles bearing nitro groups and other electron-withdrawing substituents with hydroxylamine-O-sulfonic acid under pH control was carried out. A series of previously unknown pyrazoles was prepared Basicities (pK_BH⁺) of 1-aminopyrazole and 1-amino-4-nitropyrazole were measured, and differences in the basicity of C- and N-amino groups for pyrazoles were determined

Izvestiya Akademii Nauk, Seriya Khimicheskaya 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 C12H16O3, SDS of cas: 84406-63-3.

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

Licht, H. H. published the artcileNitrotriazoles. Chemical structure and explosive properties, Application In Synthesis of 84406-63-3, the publication is International Annual Conference of ICT (1998), 47.1-47.15, database is CAplus.

The structure of 19 nitrotriazoles was studied (7 compounds were prepared for the 1st time) to determine the influence of chem. structures on the explosive properties. The anal. procedures are very expensive because of tautomerism and isomerism. The determination of explosive properties yielded striking differences. There were insensitive high explosives and compounds which proved to be primary explosives.

International Annual Conference of ICT 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

Smiglak, Marcin published the artcileDirect, atom efficient, and halide-free syntheses of azolium azolate energetic ionic liquids and their eutectic mixtures, and method for determining eutectic composition, Recommanded Product: 5-Nitro-1H-1,2,3-triazole, the publication is Chemistry – A European Journal (2008), 14(36), 11314-11319, database is CAplus and MEDLINE.

The author proposed a successful halide-free, efficient syntheses of azolium azolates by reaction of 1,3-dimethylimidazolium-2-carboxylate with neutral azoles (by a one-pot synthesis with an easy to remove byproduct, namely CO₂ gas). A facile, low sample demand method was developed for ready determination of the eutectic point compositions of mixtures of these salts. New synthetic techniques were applied to direct preparation of the eutectic mixtures

Chemistry – A European Journal 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 C6H12O2, Recommanded Product: 5-Nitro-1H-1,2,3-triazole.

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

Walker, Donald G. published the artcileUse of bistrimethylsilylated intermediates in the preparation of semisynthetic 7-amino-3-substituted cephems. Expedient syntheses of a new 3-[(1-methyl-1-pyrrolidinio)methyl]cephalosporin, Quality Control of 59032-27-8, the publication is Journal of Organic Chemistry (1988), 53(5), 983-91, database is CAplus.

Several one-pot methods are presented for conversion of 7-aminocephalosporanic acid (I) to 7-amino-3-(ammoniomethyl)-II (R = N-methylpyrrolidine, pyridine, cyclopenta[b]pyridine) or 7-amino-3-[[(heteroaroyl)thio]methyl]cephalosporin derivatives III (R¹ = 1-methyl-5-tetrazolyl, 5-methyl-1,3,4-thiadiazol-2-yl, 1,2,3-triazol-4-yl, 1-carboxymethyltetrazol-5-yl) via bistrimethylsilylated intermediates. For example, bistrimethylsilylation of I in Freon TF using (Me₃Si)₂NH and 3 mol % Me₃SiI, followed by treatment with 1.15 equivalent of Me₃SiI and subsequent reactions with the amines or thiols, led to II and III in good yields. The novel reaction of the bistrimethylsilylated derivative of I with amine-Me₃SiI adducts in Freon TF at 35° provided an alternative approach to II. The solvent dependence of Δ³/Δ² isomer ratios in the preparation of II (R = N-methylpyrrolidine) is presented.

Journal of Organic 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 C8H6ClNO, Quality Control of 59032-27-8.

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

Zhou, Ru-Shuang published the artcileC-H Amination of Nitro Azaheterocyclic Compounds by Vicarious Nucleophilic Substitution, Recommanded Product: 4-Nitro-2H-1,2,3-triazole, the publication is Synlett (2022), 33(1), 88-92, database is CAplus.

Various nitro azaheterocyclic compounds were subjected to C-H amination by vicarious nucleophilic substitution with 4H-1,2,4-triazol-4-amine (ATA). The aminated products were characterized by NMR, mass spectroscopy, and single-crystal X-ray diffraction analyses. The substrates examined gave moderate to excellent yields (30-88%) and showed good regioselectivities. This protocol offers the advantages of mild conditions, a short reaction time (2-4 h), and an inexpensive, com. available, and less-toxic amination reagent; moreover, no addnl. catalyst or reagent is needed. A possible reaction mechanism is discussed.

Synlett 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 C15H14O, Recommanded Product: 4-Nitro-2H-1,2,3-triazole.

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

Franco, Mauricio P. published the artcileEvaluation of N-binding through N1, N2 or N3 of 4-R-1,2,3-Triazolate to [CuCO]⁺ Complexes, Product Details of C2H2N4O2, the publication is ChemistrySelect (2022), 7(10), e202104006, database is CAplus.

We computationally investigated eight 4-R-1,2,3-triazolates and their three possible N-binding modes. Optimization of the pre-ligands to verify NPA charges were done with M06-2X/def2-TZVPP. The complexes with [CuCO]⁺ were optimized with M06 L/def2-TZVPP and the electronic energies were improved with DLPNO-CCSD(T)/cc-pVTZ. Our calculations with pre-ligands indicated the NPA charge of N2 as less neg. than N1 and N3 by at least ∼0.100 e. Taking into account the complexes energies and vibrations, coordination via N2 is the most stable among all three nitrogens in gas-phase by at least, 8 kJ/mol and the vibrational anal. of the ν_CO indicates linkage isomer N2 as the best electron d. donor among the three linkage isomers. The results exhibit a fine-tuning of ligand donation properties that can be achieved by selecting different R groups in 4-R-1,2,3-triazoles.

ChemistrySelect 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

Gan, Zhi-yong published the artcileSynthesis and characterization of hexaalkylguanidinium TADC energetic ionic liquids, HPLC of Formula: 53817-16-6, the publication is Huozhayao Xuebao (2012), 35(1), 19-22, 31, database is CAplus.

Four kinds of hexaalkylguanidinium 4, 5-dicyano-1, 2, 3-triazole ([C_n-guan][TADC], n=3, 4, 5, 6) energetic ionic liquids were synthesized by an ion exchange technique. Their structures were identified by IR and ¹HNMR. Their d., solubility, thermal properties were studied. Their structures were identified by IR, ¹HNMR, solubility were tested in common organic solvents, d. were measured by surface interfacial tension meter, thermal properties were studied through TG, DSC method. The results showed that hexaalkylguanidinium TADC ionic liquids had good solubility in most of organic solvents. The maximum decomposition temperature was about 370°C, revealing that [C_3-6-guan][TADC] had good thermal stability. In the second heating process of DSC, ([C_n-guan][TADC], n=3, 4, 5) experienced four kinds of phases, glassy, supercooled state, crystalline solid and liquid

Huozhayao Xuebao 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, HPLC of Formula: 53817-16-6.

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