In this study, the reaction of 3-Picrylamino-1, 2, 4-Triazole (PATO) with B12N12 was investigated by density functional theory in the B3LYP/6-31G(d) level of theory. There were two possible isomers for reaction of PATO with B12N12 via carbon and nitrogen atoms of triazole ring to the Born atom of B12N12 (I and II-isomers). Thermo...

Two independent mol-ecules comprise the asymmetric unit of the title compound, C24H26N4O. The major difference between them is found in the relative orientation of the triazole-bound p-tolyl group which have the opposite sense of twist [N-N-C-C torsion angles = 55.8 (3) and -49.8 (3)°]. The chalcone residue is almost coplanar with the triazole ring [N-C-C-O and C-C-C-C torsion angles = -178.9 (...

The title compound, C18H20ClN3S, is a functionalized triazoline-3-thione derivative. The benzene ring is almost perpendic-ular to the planar 1,2,4-triazole ring [maximum deviation = 0.007 (1) Å] with a dihedral angle of 89.61 (5)° between them and there is an adamantane substituent at the 3-position of the triazole-thione ring. In the crystal, N-H⋯S hydrogen-bonding inter-actions link the mol-e...

Three new heteroleptic cationic iridium complexes of the form [Ir(C^N)(btl)](+), where btl = 1,1'-benzyl-4,4'-bi-1H-1,2,3-triazolyl and C^N = 2-phenylpyridine (ppyH) (1), 1-benzyl-4-phenyl-1H-1,2,3-triazole (phtl) (2) or 1-benzyl-4-(2,4-difluorophenyl)-1H-1,2,3-triazole (dFphtl) (3), were synthesized and isolated as their hexafluorophosphate (PF6(-)) salts and fully characterized. The single cr...

In the title sydnone compound, C(24)H(18)N(6)O(3)S {systematic name: 4-[3-(1-naphthyl-oxymeth-yl)-7H-1,2,4-triazolo[3,4-b][1,3,4]thia-diazin-6-yl]-3-p-tolyl-4,5-dihydro-1,2,3-oxadiazol-3-ium-5-olate} an intra-molecular C-H⋯O hydrogen bond generates an S(6) ring motif. The 3,6-dihydro-1,3,4-thia-diazine ring adopts a twist-boat conformation. The essentially planar 1,2,3-oxadiazole and 1,2,4-tria...

Tris(2-chloro-benz-yl)tin hydroxide condenses with 3-mercapto-1,2,4-triazole to form the 1:1 cocrystal of the title compound, [Sn(C(7)H(6)Cl)(3)(C(2)H(2)N(3)S)]. The asymmetric unit contains two mol-ecules which differ only in the position of the nitro-gen-bound H atom of the triazole ring; one mol-ecule is linked to the other mol-ecule by an N-H⋯N hydrogen bond. In the second mol-ecule, two of...

A novel 1,2,4-triazole intermediate 5-pyridin-2-yl-1H-[1,2,4]triazole-3-carboxylic acid ethyl ester was prepared by the reaction of N’-aminopiridyne-2-carboximidamine and an excess monoethyl oxalyl chloride screened for biological activities. The compound structurally characterized nuclear magnetic resonance spectroscopy, elemental analysis, infrared single-crystal X-ray diffraction. Bioassays ...

Abstract Twenty-three new quercetin-1,2,3-triazole hybrids were synthesized in good to quantitative yields via Cu(I)-catalyzed azide-alkyne cycloaddition reaction under microwave irradiation. These contain a 1,4-disubstituted 1,2,3-triazole ring at the 3-OH position of quercetin whilst remaining hydroxyl groups either protected as methyl or benzyl left unprotected. All I–IV evaluated against RE...