Category: 84406-63-3

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

Politzer, Peter published the artcilePerspectives on the crystal densities and packing coefficients of explosive compounds, Formula: C2H2N4O2, the publication is Structural Chemistry (2016), 27(1), 401-408, database is CAplus.

We have investigated possible relationships between four crystal properties: exptl. densities and computed intrinsic mol. volumes, packing coefficients and amounts of free space per mol. in the crystal lattices. Our focus was upon C-, H-, N-, O-containing explosive compounds The objectives were to gain some insight into how densities might be increased, to improve detonation performance, and the amounts of free space per mol. decreased, to counter one of the factors promoting undesired sensitivity to accidental stimuli. The issue of mol. planarity was also examined The best correlation found between the four properties is perhaps a surprising one: The free space per mol. increases as the mols. are bigger. On the other hand, some relationships that seem to be intuitively reasonable turn out to be quite weak. The principal pos. conclusions are that it is desirable for explosive compounds to be composed of mols. that are small and preferably planar.

Structural 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, Formula: C2H2N4O2.

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

Kostikova, L. M. published the artcileEnthalpy characteristics of mononitro derivatives heterocyclic compounds, Computed Properties of 84406-63-3, the publication is International Annual Conference of ICT (2002), 86/1-86/8, database is CAplus.

The enthalpies of formation in the standard condition and gas phase some mononitro derivatives heterocyclic compounds are exptl. determined The cleanliness of some compounds is measured by the method of the curve melting. The substances burnt in the solution of the di-Me phthalate for prevention of explosion and ensuring of completeness of combustion. The thermal effect of reaction of dissolution of substances in the di-Me phthalate is measured on the microcalorimeter and it was taken into account at calculation of the enthalpy of formation of the studied compounds Efficient energies of introduction nitro groups in the heterocycles are found. The change of the enthalpy of formation at introduction of electroneg. fragments to atoms of carbon and nitrogen is analyzed.

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, Computed Properties of 84406-63-3.

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

Sakovich, G. V. published the artcileAlkylation of 4(5)-nitro-1,2,3-triazole with alcohols in strongly acidic media, HPLC of Formula: 84406-63-3, the publication is Russian Chemical Bulletin (2013), 62(1), 111-116, database is CAplus.

Alkylation of 4(5)-nitro-1,2,3-triazole with alcs. in concentrated H₂SO₄ occurs at all three endocyclic N atoms, giving a mixture of isomeric N(1)-, N(2)-, and N(3)-alkyl-4-nitro-1,2,3-triazoles (alkyl is iso-Pr, sec-Bu, and cyclohexyl). The selectivity of the alkylation depends on the alc. used. The most selective alkylation is provided at the N(2) atom when iso-Pr (81%) and sec-Bu alcs. are used (67%). With an increase in the reaction time, also in the order isopropyl-, sec-butyl-, and cyclohexyl-4-nitro-1,2,3-triazoles, the N(2)-isomers undergo isomerization into N(1)-alkyl-4-nitro-1,2,3-triazoles. In all the cases, the fraction of the N(3)-substitution products in the mixtures is 6-30%.

Russian Chemical Bulletin 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, HPLC of Formula: 84406-63-3.

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

Katritzky, Alan R. published the artcileIn search of ionic liquids incorporating azolate anions, SDS of cas: 84406-63-3, the publication is Chemistry – A European Journal (2006), 12(17), 4630-4641, database is CAplus and MEDLINE.

Twenty-eight novel salts with tetramethyl-, tetraethyl-, and tetrabutylammonium and 1-butyl-3-methylimidazolium cations paired with 3,5-dinitro-1,2,4-triazolate, 4-nitro-1,2,3-triazolate, 2,4-dinitroimidazolate, 4,5-dinitroimidazolate, 4,5-dicyanoimidazolate, 4-nitroimidazolate, and tetrazolate anions have been prepared and characterized by using differential scanning calorimetry (DSC), thermogravimetric anal. (TGA), and single-crystal X-ray crystallog. The effects of cation and anion type and structure on the physicochem. properties of the resulting salts, including several ionic liquids, have been examined and discussed. Ionic liquids (defined as having m.p. < 100°C) were obtained with all combinations of the 1-butyl-3-methylimidazolium cation ([C₄mim]⁺) and the heterocyclic azolate anions studied, and with several combinations of tetraethyl- or tetrabutylammonium cations and the azolate anions. The [C₄mim]⁺ azolates were liquid at room temperature exhibiting large liquid ranges and forming glasses on cooling with glass transition temperatures in the range of -53 to -82°C (except for the 3,5-dinitro-1,2,4-triazolate salt with m.p. 33°C). Crystal structures of six tetraalkylammonium salts were determined and the effects of changes to the cations and anions on the packing of the structure have been investigated.

Chemistry – A European Journal 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, SDS of cas: 84406-63-3.

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

Devine, Kevin G. published the artcileHighly reactive condensing agents for the synthesis of oligonucleotides by the phosphotriester approach, Application In Synthesis of 84406-63-3, the publication is Tetrahedron Letters (1986), 27(45), 5529-32, database is CAplus.

4,6-Dinitro-1-(mesitylene-2-sulfonyloxy)benzotriazole, 1-(mesitylene-2-sulfonyloxy)-4-nitro-6-trifluoromethylbenzotriazole and 1-(mesitylene-2-sulfonyl)-4-nitro-1,2,3-triazole are more reactive condensing agents in the phosphotriester approach to oligonucleotide synthesis than 1-(mesitylene-2-sulfonyl)-3-nitro-1,2,4-triazole by factors of at least 10, ∼4 and ∼1.3, resp.

Tetrahedron 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 C2H2N4O2, Application In Synthesis of 84406-63-3.

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

Dabbagh, Hossein A. published the artcileTheoretical studies on tautomerism of triazole derivatives in the gas phase and solution, Name: 4-Nitro-2H-1,2,3-triazole, the publication is Journal of Molecular Structure: THEOCHEM (2010), 947(1-3), 92-100, database is CAplus.

The predominant tautomeric forms of N1-H, N2-H and N3-H triazole derivatives (4-NO₂, 4-NO_, 4-CN, 4-CF₃, 4-F, 4-Cl, 4-H, 4-CH₃ and 4-NH₂) were analyzed at HF, B3LYP and MP2 methods using 6-311++G (d,p) basis set in the gas phase and solution using Polarizable Continuum Model (PCM) model. The N2-H form of all triazoles was found to be more stable in both phases. The preferred microsolvated structure and variation of dipole moment of all triazoles were investigated in the presence of water mol. The hydrogen bonds between each tautomer of triazole and water was evaluated at HF/6-311++G (d,p) level. The geometrical parameters of triazole derivatives and their variation were studied in solution The Gibbs free energies of tautomers were computed in the gas phase and solution

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, Name: 4-Nitro-2H-1,2,3-triazole.

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

Ivashkevich, O. A. published the artcileSelective synthesis of 1,3-dialkyl-4-nitro-1,2,3-triazolium salts from 1-alkyl-4-nitro-1,2,3-triazoles and dialkyl sulfates, SDS of cas: 84406-63-3, the publication is Chemistry of Heterocyclic Compounds (New York, NY, United States) (2009), 45(10), 1218-1225, database is CAplus.

The alkylation reaction of 1-alkyl-substituted 4-nitro-1,2,3-triazoles with di-Me and di-Et sulfates has been studied. The structures of the N¹,N³-dialkyl-4-nitro-1,2,3-triazolium alkylsulfates and perchlorates thus obtained was confirmed by IR, NMR, ¹³C-NMR. Alkylation with an excess of dialkyl sulfate occurred regioselectively at N³ with the formation of 1,3-dialkyl-4-nitro-1,2,3-triazolium salts, which is in agreement quantum-chem. calculations of the relative stability of the corresponding isomeric cations. The mol. and crystal structures of one such salt [i.e., 1,3-diethyl-4-nitro-1,2,3-triazolium perchlorate] was determined by X-ray crystallog. (nitro)triazolium salts with mixed alkyl substituents [i.e., 3-ethyl-1-methyl-1,2,3-triazolium perchlorate and 1-ethyl-3-methyl-4-nitro-1,2,3-triazolium perchlorate] was also reported here.

Chemistry of Heterocyclic Compounds (New York, NY, United States) 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, SDS of cas: 84406-63-3.

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

Ivashkevich, O. A. published the artcileQuantum-chemical investigation of certain physicochemical properties of C-nitro-1,2,3-triazole and N-alkyl-4(5)-nitro-1,2,3-triazoles, Quality Control of 84406-63-3, the publication is Chemistry of Heterocyclic Compounds (New York, NY, United States) (2008), 44(12), 1472-1482, database is CAplus.

Quantum-chem. calculations have been carried out on mol. electrostatic potentials, proton affinity in the gas phase, gas phase basicity, and pK _BH+ values in aqueous solution for C-nitro- and N-alkyl-4(5)-nitro-1,2,3-triazoles, and the relative stability of the isomeric N-alkyl-4(5)-nitrotriazoles (alkyl = Me, Et, i-Pr, t-Bu) in the gas phase and in aqueous solution For all the studied substances in the gas phase the 2H-tautomer and the N(2)-isomers were considerably more stable than the corresponding N(1) compounds, and the 3H-tautomer and N(3)-isomer were the least stable. In aqueous solution 1- and 3-isomers had close values of energies, but in the case of C-nitro-1,2,3-triazole the 1H form became even more stable than the 2H-form. It was established which ring nitrogen atoms of 1,2,3-triazoles are protonated in the gas phase and in solution The obtained data correlate well with the results of exptl. investigations on the alkylation of 1,2,3-triazoles in acidic and basic media and of the exptl. investigation on the alkylation of C-nitro-1,2,3-triazoles with di-Et sulfate carried out in the present work.

Chemistry of Heterocyclic Compounds (New York, NY, United States) 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

Ramirez, Miguel A. published the artcileStudies on tautomeric stability and equilibrium of 5(4)-substituted-1,2,3 triazoles. I. Electronegativity and resonance effects of substituent, COA of Formula: C2H2N4O2, the publication is Computational & Theoretical Chemistry (2013), 31-37, database is CAplus.

We have studied the 1,2,3-triazole system with a set of 25 substituents of different electronic features using several methods. Our aim is to find out a calculation method for the anal. of these mols. in biol. systems. The combined AIM and NBO study permitted us to justify the observed tautomeric preferences. The absolute predominance of the 2H-tautomer forms is greatly changed when the substituent group possesses anionic character, therefore the pH of the medium is relevant. When the calculations were carried out in solution, noteworthy changes in the behavior of charged substituents were observed These facts may be relevant when studying the interactions of these mols. with biol. receptors.

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, COA of Formula: C2H2N4O2.

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