Tag: M.W=50-100

Catalan, Javier published the artcileThe azoles: a theoretical study, Computed Properties of 63598-71-0, the publication is Chemica Scripta (1984), 24(2), 84-91, database is CAplus.

Ab initio calculations were reported for 35 azoles (neutral mols. and protonated azolium salts) based on INDO optimized geometries. Calculated dipole moments agreed with measured values. Protonation sites (most basic N atoms) were determined from calculated protonation energies and N lone pair changes. Linear relations between exptl. aqueous basicity and calculated protonation energies for N-methylazoles and between exptl. aqueous acidity for N-unsubstituted azoles and the charge of the NH H atom, were observed Tautomerism of the triazoles and tetrazoles were discussed.

Chemica Scripta published new progress about 63598-71-0. 63598-71-0 belongs to triazoles, auxiliary class Triazole, name is 4H-1,2,4-Triazole, and the molecular formula is C2H3N3, Computed Properties of 63598-71-0.

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

Kassimi, N. El-Bakali published the artcilePolarizabilities of Aromatic Five-Membered Rings: Azoles, Safety of 4H-1,2,4-Triazole, the publication is Journal of Physical Chemistry (1995), 99(34), 12790-6, database is CAplus.

Ab initio, electron correlated calculations of dipole moments and static dipole polarizabilities are reported for ten heteroaromatic five-membered rings: pyrrole, pyrazole, imidazole, all four triazoles, both tetrazole tautomers, and the hypothetical pentazole. They are expected to be accurate to within 5%. Structural isomerism affects the dipole moments strongly, but the dipole polarizabilities are rather insensitive to it. Uncoupled Hartree-Fock calculations indicate that only about half the polarizability comes from the π electrons. Simple empirical formulas correlate the calculated polarizabilities quite well. Aromaticity scales based on polarizabilities are discussed.

Journal of Physical Chemistry published new progress about 63598-71-0. 63598-71-0 belongs to triazoles, auxiliary class Triazole, name is 4H-1,2,4-Triazole, and the molecular formula is C2H3N3, Safety of 4H-1,2,4-Triazole.

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

Alkorta, Ibon published the artcileA density functional theoretical study of the influence of cavities and water molecules on tautomerism: the case of pyridones and 1,2,4-triazoles linked to crown ethers and esters, Application In Synthesis of 63598-71-0, the publication is Journal of Heterocyclic Chemistry (2001), 38(6), 1387-1391, database is CAplus.

The tautomerism of pyridones and 1,2,4-triazoles related to two crown ethers and two crown esters derived from these heterocycles was studied theor. For the four macrocycles, Bradshaw identified a single tautomer by X-ray crystallog. To rationalize these findings, a series of calculations from simple models to crown derivatives have been carried out. The most interesting case concerns the observation, for the first time, of a 4H-1,2,4-triazole tautomer. To explain this result it was necessary to calculate the whole crown ester plus a caged water mol. was necessary.

Journal of Heterocyclic Chemistry published new progress about 63598-71-0. 63598-71-0 belongs to triazoles, auxiliary class Triazole, name is 4H-1,2,4-Triazole, and the molecular formula is C2H3N3, Application In Synthesis of 63598-71-0.

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

Ostrovskii, V.A. published the artcileQuantum chemical study of five-membered nitrogen heterocycles. I. Acid-base properties of azoles, Recommanded Product: 4H-1,2,4-Triazole, the publication is Zhurnal Organicheskoi Khimii (1993), 29(7), 1297-302, database is CAplus.

Heat of formation of azoles (pyrrole through pentazole) was accurately predicted by PM3; values calculated by AM1 and MNDO methods did not satisfactorily agree with experiment Heats of formation were also calculated for azolate anions and azole conjugate acids. Proton affinities and ionization potentials were calculated for azoles and azolate anions (PA, IP, PA^–, IP^–, resp.). Excellent LFERs were established between pK values of azoles in aqueous media and calculated PA^– and IP^– values. For pentazole, pK_a(predicted) was -2.1 ± 0.04, pK_BH+(predicted) was -9.0 ± 0.3.

Zhurnal Organicheskoi Khimii published new progress about 63598-71-0. 63598-71-0 belongs to triazoles, auxiliary class Triazole, name is 4H-1,2,4-Triazole, and the molecular formula is C2H3N3, Recommanded Product: 4H-1,2,4-Triazole.

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

Ferreira, Vitor F. published the artcileNovel 1H-1,2,3-, 2H-1,2,3-, 1H-1,2,4- and 4H-1,2,4-triazole derivatives: a patent review (2008 – 2011), Category: triazoles, the publication is Expert Opinion on Therapeutic Patents (2013), 23(3), 319-331, database is CAplus and MEDLINE.

A review. Introduction: The triazoles represent a class of five-membered heterocyclic compounds of great importance for the preparation of new drugs with diverse biol. activities because they may present several structural variations with the same numbers of carbon and nitrogen atoms. Due to the success of various triazoles that entered the pharmaceutical market and are still being used in medicines, many companies and research groups have shown interest in developing new methods of synthesis and biol. evaluation of potential uses for these compounds In this review, the authors explored aspects of patents for the 1H-1,2,3-, 2H-1,2,3-, 1H-1,2,4- and 4H-1,2,4-triazole families, including prototypes being considered in clin. studies between 2008 and 2011.Areas covered: The triazoles have been studied for over a century as an important class of heterocyclic compounds and still attract considerable attention due to their broad range of biol. activities. More recently, there has been considerable interest in the development of novel triazoles with anti-inflammatory, antiplatelet, antimicrobial, antimycobacterial, antitumoral and antiviral properties and activity against several neglected diseases. This review emphasizes recent perspective and advances in the therapeutically active 1H-1,2,3-, 2H-1,2,3-, 1H-1,2,4- and 4H-1,2,4-triazole derivative patents between 2008 and 2011, covering the development of new chem. entities and new pharmaceuticals. Many studies have focused on these compounds as target structures and evaluated them in several biol. targets.Expert opinion: The preparation of 1H-1,2,3-, 2H-1,2,3-, 1H-1,2,4- and 4H-1,2,4-triazole derivatives brings to light several issues. There is a need to find new, more efficient preparations for these triazoles that take into consideration current issues in green chem., energy saving and sustainability. New diseases are discovered and new viruses and bacteria continue to challenge mankind, so it is imperative to find new prototypes for these new diseases. Of great urgency is finding prototypes against bacteria that continue to increase resistance and for neglected diseases that affect a large part of humanity, especially the poor and vulnerable.

Expert Opinion on Therapeutic Patents published new progress about 63598-71-0. 63598-71-0 belongs to triazoles, auxiliary class Triazole, name is 4H-1,2,4-Triazole, and the molecular formula is C2H3N3, Category: triazoles.

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

Suleimanov, Iurii published the artcileEffect of ligand substitution in [Fe(H-trz)₂(trz)]BF₄ spin crossover nanoparticles, Computed Properties of 63598-71-0, the publication is French-Ukrainian Journal of Chemistry (2015), 3(1), 66-72, database is CAplus.

Spin crossover iron(II) 1,2,4-triazole-based coordination compounds in the form of nanoparticles were prepared using a reverse microemulsion technique. Ligand substitution approach was applied to decrease the spin crossover temperature towards room temperature in the well-known [Fe(H-trz)₂(trz)]BF₄ complex. The compositions of the particles were determined by elemental anal. and thermogravimetry. The morphol. was monitored by transition electron microscopy (TEM). The effect associated with the ligand substitution was investigated by optical and magnetic measurements. Transition temperature has been reduced by 33 K comparing the unsubstituted sample to that with 5 % substitution.

French-Ukrainian Journal of Chemistry published new progress about 63598-71-0. 63598-71-0 belongs to triazoles, auxiliary class Triazole, name is 4H-1,2,4-Triazole, and the molecular formula is C13H26N2, Computed Properties of 63598-71-0.

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

Belen’kii, L. I. published the artcileRegularities and peculiarities of electrophilic substitution reactions of azoles, Recommanded Product: 4H-1,2,4-Triazole, the publication is Khimiya Geterotsiklicheskikh Soedinenii (1996), 1535-1563, database is CAplus.

Review of exptl. literature data was combined with quantum-chem. bonding and charge d. calculations to assess structural effects on the electrophilic substitution reactivity of azoles. Both traditional addition-elimination and ylide mechanisms were considered.

Khimiya Geterotsiklicheskikh Soedinenii published new progress about 63598-71-0. 63598-71-0 belongs to triazoles, auxiliary class Triazole, name is 4H-1,2,4-Triazole, and the molecular formula is C2H3N3, Recommanded Product: 4H-1,2,4-Triazole.

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

Jug, Karl published the artcileElectronic and Vibrational Polarizabilities and Hyperpolarizabilities of Azoles: A Comparative Study of the Structure-Polarization Relationship, Synthetic Route of 63598-71-0, the publication is Journal of Physical Chemistry A (2003), 107(20), 4172-4183, database is CAplus.

D. functional theory (DFT) is used to study the static electronic dipole moments, polarizabilities, polarizability anisotropies, and first- and second-order hyperpolarizabilities of azoles. These properties are obtained with a finite field approach implemented in the DFT program ALLCHEM. The calculations were of all-electron type using a local exchange correlation functional. To investigate the dependence of polarizabilities and first- and second-order hyperpolarizabilities on the geometries, all structures were optimized with ALLCHEM and MSINDO. The influence of the substituted atoms on the properties is discussed. The vibrational contributions to the above properties of the considered compounds have also been computed using SCF theory and analytic property derivatives Several methods (basis sets and approaches to determine the electron correlation contribution) have been employed to confirm the adequacy of the method, which was used. The electronic and vibrational properties are connected with various aspects of the electronic and vibrational structure and they are rationalized by simple concepts (resonance structures) and properties (fragments, derivatives). The present results are in satisfactory agreement with the available exptl. data.

Journal of Physical Chemistry A published new progress about 63598-71-0. 63598-71-0 belongs to triazoles, auxiliary class Triazole, name is 4H-1,2,4-Triazole, and the molecular formula is C2H3N3, Synthetic Route of 63598-71-0.

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

Fray, M. Jonathan published the artcileStructure-Activity Relationships of 1,4-Dihydro-(1H,4H)-quinoxaline-2,3-diones as N-Methyl-D-aspartate (Glycine Site) Receptor Antagonists. 1. Heterocyclic Substituted 5-Alkyl Derivatives, Name: 4H-1,2,4-Triazole, the publication is Journal of Medicinal Chemistry (2001), 44(12), 1951-1962, database is CAplus and MEDLINE.

A series of 6,7-dichloro-1,4-dihydro-(1H,4H)-quinoxaline-2,3-diones were prepared in which the 5-position substituent was a heterocyclylmethyl or 1-(heterocyclyl)-1-Pr group. Structure-activity relationships were evaluated where binding affinity for the glycine site of the N-methyl-D-aspartate (NMDA) receptor was measured using the specific radioligand [³H]-L-689,560, and functional antagonism was demonstrated by inhibition of NMDA-induced depolarizations of rat cortical wedges. The ability to prevent NMDA-induced hyperlocomotion in mice in vivo was measured for selected compounds Binding affinity increased significantly if the heterocyclic group, e.g. 1,2,3-triazol-1-yl could participate in accepting a hydrogen bond from the receptor. It was difficult to obtain compounds with adequate aqueous solubility and strategies to improve it were investigated. The most potent compound in this series, 6,7-dichloro-5-[1-(1,2,4-triazol-4-yl)propyl]-1,4-dihydro-(1H,4H)-quinoxaline-2,3-dione (I) (binding IC₅₀ = 2.6 nM; cortical wedge EC₅₀ = 90 nM), inhibited NMDA-induced hyperlocomotion in mice (6/9 protected at 20 mg/kg iv). Pharmacokinetic parameters, including extent of brain penetration, for I and 6,7-dichloro-5-[(1-propyl-4-imidazolyl)methyl]-1,4-dihydro-(1H,4H)-quinoxaline-2,3-dione are reported.

Journal of Medicinal Chemistry published new progress about 63598-71-0. 63598-71-0 belongs to triazoles, auxiliary class Triazole, name is 4H-1,2,4-Triazole, and the molecular formula is C2H3N3, Name: 4H-1,2,4-Triazole.

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

Ostrovskii, V. A. published the artcileStudy of five-membered nitrogen-containing heterocycles by quantum-chemical methods. II. Structure and aromaticity of azoles, Recommanded Product: 4H-1,2,4-Triazole, the publication is Zhurnal Organicheskoi Khimii (1995), 31(9), 1422-1431, database is CAplus.

The MNDO method was used to study the electronic and geometric structure of 5-membered heterocycles, their anions, and their protonated forms. Reactivities, acidities, and basicities were related to at. charges. In contrast to the anions, the neutral and protonated forms exhibit relatively low aromaticity.

Zhurnal Organicheskoi Khimii published new progress about 63598-71-0. 63598-71-0 belongs to triazoles, auxiliary class Triazole, name is 4H-1,2,4-Triazole, and the molecular formula is C2H3N3, Recommanded Product: 4H-1,2,4-Triazole.

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