Tag: M.W=100-150

Pryde, David C. published the artcileNovel Selective Inhibitors of Neutral Endopeptidase for the Treatment of Female Sexual Arousal Disorder. Synthesis and Activity of Functionalized Glutaramides, Application In Synthesis of 14544-45-7, the publication is Journal of Medicinal Chemistry (2006), 49(14), 4409-4424, database is CAplus and MEDLINE.

Female sexual arousal disorder (FSAD) is a highly prevalent sexual disorder affecting up to 40% of women. Efforts to identify a selective neutral endopeptidase (NEP) inhibitor as a potential treatment for FSAD are reported. The rationale for this approach, together with a description of the medicinal chem. strategy, lead compounds, and SAR investigations are detailed. In particular, the strategy of starting with the clin. precedented selective NEP inhibitor, Candoxatrilat, and targeting low mol. weight and relatively polar mono-carboxylic acids is described. This led ultimately to the prototype development candidate I, for which detailed pharmacol. and pharmacokinetic parameters are presented.

Journal of Medicinal 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 In Synthesis of 14544-45-7.

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

Shainyan, B. A. published the artcileTriflamidomethyl and oxymethyl derivatives of 1,2,3-triazoles, Name: 5-Nitro-1H-1,2,3-triazole, the publication is Russian Journal of General Chemistry (2015), 85(10), 2309-2312, database is CAplus.

The reactions of some 1,2,3-triazoles with formaldehyde and triflamide have been studied. N-(Hydroxy-methyl)-2-phenyl-2H-1,2,3-triazole-4-carboxamide reacted with triflamide in sulfuric acid to afford 2-phenyl-2H-1,2,3-triazole-4-carboxamide, bis(triflamido)methane, and N,N-bis[(trifluoromethylsulfonyl)aminomethyl]-triflamide. In the presence of K₂CO₃, 4-amino-5-nitro-2-ethyl-1,2,3-triazole was reduced with hydrazine hydrate to 2-ethyl-2H-1,2,3-triazole-4,5-diamine, and with formaldehyde in the presence of K₂CO₃, it resulted in N,N-bis(2-ethyl-5-nitro-2H-1,2,3-triaxol-4-yl)methanediamine, which reacted with paraformaldehyde under acidic conditions with the formation of 4-aminomethyl-5-nitro-2-ethyl-1,2,3-triazole.

Russian Journal of General 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 C14H28O5S, Name: 5-Nitro-1H-1,2,3-triazole.

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

Politzer, Peter published the artcileC-NO₂ dissociation energies and surface electrostatic potential maxima in relation to the impact sensitivities of some nitroheterocyclic molecules, Formula: C2H2N4O2, the publication is Molecular Physics (1995), 86(2), 251-5, database is CAplus.

A non-local d. functional procedure (GAUSSIAN 92/DFT, BLYP, 6-13^**) has been used to compute the dissociation energies of the C-NO₂ bond in five unsaturated nitro heterocyclic mols. These show a definite correlation with the maximum of the surface electrostatic potentials above these bonds, which amy explain why these potential maxima are one of the properties that appear in an earlier anal. representation of the measured impact sensitive of nitroheterocyclic compounds

Molecular Physics 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

Politzer, Peter published the artcileRelationships between dissociation energies and electrostatic potentials of C-NO₂ bonds: applications to impact sensitivities, Related Products of triazoles, the publication is Journal of Molecular Structure (1996), 419-24, database is CAplus.

New data for nitroalkanes support earlier results for nitroheterocycles indicating that C-NO₂ dissociation energies are related to the computed electrostatic potential maxima on the mol. surfaces above these bond regions. This presumably explains the well-established involvement of the electrostatic potential in impact sensitivity correlations; a second factor, for unsaturated systems, is the internal charge separation in the mol.

Journal of Molecular Structure 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

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

Baraboshkin, N. M. published the artcileTheoretical estimation of the sublimation enthalpy of azoles, Safety of 5-Nitro-1H-1,2,3-triazole, the publication is Russian Chemical Bulletin (2021), 70(10), 1893-1899, database is CAplus.

The crystal structures of number of azoles were modeled using the quantum chem. and Atom-Atom potential methods. The crystal packing was carried out by the local minimization of the crystal structure in the exptl. space group, for which purpose the energy of the crystalline lattice was described by a set of van der Waals interactions in the form of the Buckingham 6-exp potential and Coulomb electrostatic interactions. The enthalpies of sublimation of the calculated and exptl. crystals are satisfactorily consistent. The prediction for the compounds with earlier unknown enthalpies of sublimation was performed on the basis of the obtained data.

Russian Chemical Bulletin 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, Safety of 5-Nitro-1H-1,2,3-triazole.

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

Filippova, Yuliya V. published the artcileAcid Catalyzed tert-Butylation and Tritylation of 4-Nitro-1,2,3-triazole: Selective Synthesis of 1-Methyl-5-nitro-1,2,3-triazole via 1-tert-Butyl-4-nitro-1,2,3-triazole, Computed Properties of 14544-45-7, the publication is Journal of Heterocyclic Chemistry (2012), 49(4), 965-968, database is CAplus.

4-Nitro-1,2,3-triazole was found to react with tert-butanol in concentrated sulfuric acid to yield 1-tert-butyl-4-nitro-1,2,3-triazole as the only reaction product, whereas tert-butylation and tritylation of 4-nitro-1,2,3-triazole in presence of catalytic amount of sulfuric acid in benzene was found to provide mixtures of isomeric 1- and 2-alkyl-4-nitro-1,2,3-triazoles with predominance of N2-alkylated products. A new methodol. for preparation of 1-alkyl-5-nitro-1,2,3-triazoles from 1-tert-butyl-4-nitro-1,2,3-triazole via exhaustive alkylation followed by removal of tert-Bu group from intermediate triazolium salts was demonstrated by the example of preparation of 1-methyl-5-nitro-1,2,3-triazole.

Journal of Heterocyclic 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, Computed Properties of 14544-45-7.

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

Li, Bao-Hui published the artcileA B3LYP and MP2(full) theoretical investigation into the strength of the C-NO₂ bond upon the formation of the intermolecular hydrogen-bonding interaction between HF and the nitro group of nitrotriazole or its methyl derivatives, COA of Formula: C2H2N4O2, the publication is Journal of Molecular Modeling (2013), 19(2), 511-519, 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 intermol. hydrogen-bonding interaction between HF 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 and the charge of nitro group turned more neg. in complex in comparison with those in isolated nitrotriazole mol. The increment of the C-NO₂ bond dissociation energies correlated well with the intermol. H-bonding interaction energies. Electron d. shifts analyses 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 C2H2N4O2, COA of Formula: C2H2N4O2.

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