Tag: M.W=100-150

Wei, Qing-guo published the artcileA B3LYP and MP2(full) theoretical investigation into the strength of the C-NO₂ bond upon the formation of the molecule-cation interaction between Na⁺ and the nitro group of nitrotriazole or its methyl derivatives, COA of Formula: C2H2N4O2, the publication is Journal of Molecular Modeling (2013), 19(1), 453-463, database is CAplus and MEDLINE.

The changes of bond dissociation energy (BDE) in the C-NO₂ bond and nitro group charge upon the formation of the mol.-cation interaction between Na⁺ and the nitro group of 14 kinds of nitrotriazoles or Me derivatives were investigated using the B3LYP and MP2(full) methods with the 6-311++G**, 6-311++G(2df,2p) and aug-cc-pVTZ basis sets. The strength of the C-NO₂ bond was enhanced in comparison with that in the isolated nitrotriazole mol. upon the formation of mol.-cation interaction. The increment of the C-NO₂ bond dissociation energy (ΔBDE) correlated well with the mol.-cation interaction energy. Electron d. shifts anal. showed that the electron d. shifted toward the C-NO₂ bond upon complex formation, leading to the strengthened C-NO₂ bond and the possibly reduced explosive sensitivity.

Journal of Molecular Modeling 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 C3H8N2S, COA of Formula: C2H2N4O2.

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

Khisamutdinov, G. Kh. published the artcileα-Azidopolynitroalkanes. Synthesis and vibrational spectra, Name: 5-Nitro-1H-1,2,3-triazole, the publication is Russian Chemical Bulletin (Translation of Izvestiya Akademii Nauk, Seriya Khimicheskaya) (1997), 46(2), 324-327, database is CAplus.

Methods for the preparation of α-azidopolynitroalkanes by reactions of polynitroalkanes or α-(difluoroamino)polynitroalkanes with NaN₃ were developed. In the case of C(NO₂)₄, 1 or 2 nitro groups can be substituted, depending on the reaction conditions. Reaction of MeC(NO₂)₃ with NaN₃ affords nitro-1,2,3-triazole, together with MeC(NO₂)₂N₃. The IR spectra of α-azidopolynitroalkanes were studied.

Russian Chemical Bulletin (Translation of Izvestiya Akademii 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, Name: 5-Nitro-1H-1,2,3-triazole.

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

Hu, Lu published the artcileEnergetic compounds based on a new fused triazolo[4,5-d]pyridazine ring: Nitroimino lights up energetic performance, Related Products of triazoles, the publication is Chemical Engineering Journal (Amsterdam, Netherlands) (2021), 420(Part_1), 129839, database is CAplus.

A series of highly energetic materials with good detonation performance, high d. and low impact sensitivity based on a new triazolo[4,5-d]pyridazine fused ring was synthesized and characterized. 4-Nitroamino-7-nitroimino-triazolo[4,5-d]pyridazine was characterized by single crystal X-ray structure anal., which shows that the proton of one nitroamino group was transferred to the pyridazine ring forming a nitroimino moiety. The electrostatic potential (ESP) of 4-Nitroamino-7-nitroimino-triazolo[4,5-d]pyridazine shows the nitroimino group has the lowest neg. value, while the nitroamino area has a high pos. value. The anal. of NCI plots indicates strong intramol. hydrogen bonds (HB) and π-π interactions which arise from the newly formed nitroimino group. This supports that the rearrangement of the nitroamino group to form the nitroimino moiety lowers the impact sensitivity. Compound 4-Nitroamino-7-nitroimino-triazolo[4,5-d]pyridazine·H₂O exhibits face-to-face packing, which gives rise to a relatively high d. of 1.87 g cm^-3 and a low impact sensitivity of 18 J. Its hydrazinium and hydroxylammonium salts have high detonation velocities of 9351 m s^-1 and 9307 m s^-1, resp. Their impact and friction sensitivities (7 J, 120 N and 8 J, 160 N) are similar to HMX. This proclivity for rearrangement by a nitroamino group provides new insight into the design of next generation high energy d. materials.

Chemical Engineering Journal (Amsterdam, Netherlands) 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, Related Products of triazoles.

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

Maw, Graham N. published the artcileThe discovery of small molecule inhibitors of neutral endopeptidase. Structure-activity studies on functionalized glutaramides, Product Details of C2H2N4O2, the publication is Chemical Biology & Drug Design (2006), 67(1), 74-77, database is CAplus and MEDLINE.

A series of small mol. glutaramides were synthesized and evaluated for potency against canine and human neutral endopeptidase using target criteria of mol. weight <400 and log P between 2 and 4.5 to maximize the likelihood of achieving good oral absorption. The activity of a prototype compound, chiral (2R)-2-[[1-[[(5-ethyl-1,3,4-thiadiazol-2-yl)amino]carbonyl]cyclopentyl]methyl]pentanoic acid was reported. The structure-activity relationship (SAR) investigations described in this paper led to the identification of an Et 1,3,4-thiadiazole glutaramide which demonstrated good neutral endopeptidase potency, selectivity and excellent oral absorption in the rat.

Chemical Biology & Drug Design 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

Dabbagh, Hossein A. published the artcileTheoretical studies on tautomerism of triazole derivatives in the gas phase and solution, Application In Synthesis of 14544-45-7, 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 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 In Synthesis of 14544-45-7.

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

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

Hinkel, L. E. published the artcileHydrogen cyanide. X. The tetrapolymer, COA of Formula: C4HN5, the publication is Journal of the Chemical Society (1937), 1432-7, database is CAplus.

cf. C. A. 31, 597.2. The previous evidence for the structure of the polymerized form of HCN is reviewed and further evidence is adduced for its quadrimol. nature. The view that the polymer is diaminomaleic dinitrile is shown to be incorrect and experiments indicate it to be aminoiminosucconitrile (I). The polymerization product of HCN, m. 181° (decomposition), condenses with glyoxal in hot H₂O to give 6-hydroxy-2,3-dicyanodihydropyrazine, red, amorphous, decomposes 240° without melting; it is very slowly decomposed by boiling H₂O, but H₂O containing a little (CO₂H)₂ gives dicyanopyrazine (II), m. 132°. Hydrolysis of II by Na₂O₂ in H₂O and purification through the Ag salt give pyrazinedicarboxylic acid, m. 193°. The polymer of HCN in Et₂O, saturated with dry HCl, gives the HCl salt of I, decomposes 135°. Refluxing the polymer with aldehydes in EtOH for 30 min. gives the following derivatives of I: benzylidene (III), yellow, m. 191° (decomposition); salicylidene, yellow with green tinge, m. 234° (decomposition); m-bromosalicylidene, yellow, m. above 250°; anisylidene, yellow, m. 227° (decomposition); isobutylidene, m. 91° (decomposition); in no case could a 2nd mol. of aldehyde be condensed. The Ac derivative of I m. 164° (decomposition); the di-Ac derivative m. 224° (decomposition); the Ac derivative of III m. 227° (decomposition). Ac₂ and I give 2,3-dicyano-5,6-dimethylpyrazine (IV), m. 171°; benzil forms 2,3-dicyano-5,6-diphenylpyrazine, m. 246°. Hydrolysis of IV gives 2,3-dimethylpyrazine-5,6-dicarboxylic acid, m. 200°. The action of HNO₂ on I yields 4,5-dicyano-1,2,3-triazole (V), hydrolysis of which gives 1,2,3-triazole-4,5-dicarboxylic acid. The action of HNO₂ on the Ac derivative of I forms 4 (or 5)-cyano-1,2,3-triazole-5 (or 4)-carboxamide, m. 219° (decomposition), and V. Oxidation of III gives 4,5-dicyano-2-phenyliminazole, cream, m. 261° (decomposition); hydrolysis gives 2-phenyliminazole-4,5-dicarboxylic acid, m. 243-4°.

Journal of the Chemical Society 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, COA of Formula: C4HN5.

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

Licht, H. H. published the artcileTautomerism in nitrotriazoles: structure investigation by combined ¹H, ¹³C and ¹⁵N NMR spectroscopy, Application of 5-Nitro-1H-1,2,3-triazole, the publication is Magnetic Resonance in Chemistry (1998), 36(5), 343-350, database is CAplus.

The tautomerism and isomerism of triazoles make the structure anal. of such compounds a difficult problem, and in the case of several nitrotriazoles a detailed structure assignment had been lacking up to now. Supported by selected compounds, a definite structure determination of ten nitrotriazoles was achieved by combined application of ¹⁵N NMR spectroscopy and increment calculations This method also succeeded in cases where equilibrium of tautomers were present. An evaluation of the shift data and coupling modes gave systematic references to structure and substituent influences.

Magnetic Resonance in 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 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