[HTML][HTML] A density functional theory study of the molecular structure, reactivity, and spectroscopic properties of 2-(2-mercaptophenyl)-1-azaazulene tautomers and …

SH El-Demerdash, SA Halim, AM El-Nahas… - Scientific Reports, 2023 - nature.com
Five stable tautomer and rotamers of the 2-(2-Mercaptophenyl)-1-azaazulene (thiol, thione,
R1, R2, and R3) molecules were studied using density functional theory (DFT). The …

Synthesis, characterization, anti-tuberculosis activity and molecular modeling studies of thiourea derivatives bearing aminoguanidine moiety

M Tapera, H Kekeçmuhammed, K Sahin… - Journal of Molecular …, 2022 - Elsevier
The emergence of drug-resistant Mycobacterium tuberculosis strains has posed a driving
demand in the search for more effective treatment regimens for tuberculosis. In the present …

[HTML][HTML] Synthesis and characterization of transition metal complexes of 4-Amino-5-pyridyl-4H-1, 2, 4-triazole-3-thiol

R Haddad, E Yousif, A Ahmed - SpringerPlus, 2013 - Springer
Abstract Series of coordination complexes of Ni (II), Cu (II), Zn (II), Cd (II) and Sn (II) metal
with 4-amino-5-(pyridyl)-4H-1, 2, 4-triazole-3-thiol, as a ligand has been successfully …

Current developments in the syntheses of 1, 2, 4-triazole compounds

HZ Zhang, G LV Damu, GX Cai… - Current Organic …, 2014 - ingentaconnect.com
Heterocyclic 1, 2, 4-triazole derivatives possess unusually spacious potentiality as medicinal
agents, agricultural chemicals, functional materials, ionic liquids, supramolecular catalysts …

Identifying and explaining the regioselectivity of alkylation of 1, 2, 4-triazole-3-thiones using NMR, GIAO and DFT methods

M Fizer, M Slivka, N Korol, O Fizer - Journal of Molecular Structure, 2021 - Elsevier
The regioselectivity of the alkylation of four 1, 2, 4-triazole-3-thiones with eight different
organic halides was determined by the comparison of experimentally observed NMR …

Thiol–thione tautomeric analysis, spectroscopic (FT-IR, Laser-Raman, NMR and UV–vis) properties and DFT computations of 5-(3-pyridyl)-4H-1, 2, 4-triazole-3-thiol …

H Gökce, N Öztürk, Ü Ceylan, YB Alpaslan… - … Acta Part A: Molecular …, 2016 - Elsevier
Abstract In this study, the 5-(3-pyridyl)-4H-1, 2, 4-triazole-3-thiol molecule (C 7 H 6 N 4 S)
molecule has been characterized by using FT-IR, Laser-Raman, NMR and UV–vis …

Synthesis and biological activities of thio-triazole derivatives as novel potential antibacterial and antifungal agents

QP Wang, JQ Zhang, GLV Damu, K Wan… - Science China …, 2012 - Springer
A series of novel thio-triazole derivatives including thiols, thioethers and thiones as well as
some corresponding triazolium compounds were conveniently and efficiently synthesized …

Synergistic fungicidal mixtures for fungal control in cereals

DG Ouimette, JT Mathieson, GM Kemmitt - US Patent 10,172,354, 2019 - Google Patents
(57) ABSTRACT A fungicidal composition containing a fungicidally effective amount of (a)
the compound of Formula I,(35, 65, 7R, 8R) 8-benzyl-3-(3-((isobutyryloxy) methoxy)-4 …

Synergistic fungicidal mixtures for fungal control in cereals

WJ Owen, C Yao - US Patent 9,955,690, 2018 - Google Patents
A fungicidal composition containing a fungicidally effective amount of a compound of
Formula IV and at least one fungicide selected from the group consisting of epoxiconazole …

[HTML][HTML] Experimental and computational studies of tautomerism pyridine carbonyl thiosemicarbazide derivatives

P Kozyra, A Kaczor, Z Karczmarzyk, W Wysocki… - Structural Chemistry, 2023 - Springer
Tautomerism is one of the most important phenomena to consider when designing
biologically active molecules. In this work, we use NMR spectroscopy, IR, and X-ray analysis …