In the title triazolothia-diazine derivative, C(20)H(16)N(6)O(3)S {systematic name: 3-(4-methyl-phen-yl)-4-[3-(phen-oxy-meth-yl)-7H-1,2,4-triazolo[3,4-b][1,3,4]thia-diazin-6-yl]-1,2,3-oxadiazol-3-ium-5-olate}, an S(6) ring motif is generated by an intra-molecular C-H⋯O hydrogen bond. The 3,6-dihydro-1,3,4-thia-diazine ring adopts a twist-boat conformation. The dihedral angle between the 1,2,3-o...

The structure-activity relationship (SAR) for the newly discovered oxadiazole class of antibiotics is described with evaluation of 120 derivatives of the lead structure. This class of antibiotics was discovered by in silico docking and scoring against the crystal structure of a penicillin-binding protein. They impair cell-wall biosynthesis and exhibit activities against the Gram-positive bacter...

A series of five-membered heterocyclic rings were synthesized by the reaction between benzoyl chloride and various chlolro-nitro-benzoyl chlorides and semi carbazide to form (C1- C7) compounds and was tested for their anti-inflammatory activity determined by rat-paw-oedema method. All the synthesis compounds have been characterized by (1)HNMR, IR and Mass spectral data. The compounds were purif...

In this study, 32 energetic compounds were designed using oxadiazoles (1,2,5-oxadiazole, 1,3,4-oxadiazole) as the parent by inserting different groups well changing bridge between parent. These had high density and excellent detonation properties. The electrostatic potentials of analyzed functional theory (DFT). structure, heat formation (HOF), density, performances (detonation pressure P, velo...

The thermal reaction of olefins with nitrous oxide was recently put forward as a promising synthetic ketone source. The 1,3-dipolar cycloaddition of N(2)O to the C=C double bond, forming a 4,5-dihydro-[1,2,3]oxadiazole intermediate, was predicted to be the first elementary reaction step. This oxadiazole can subsequently decompose to the desired carbonyl product and N(2)via a hydrogen shift. In ...

A DFT/TDDFT investigation was conducted on a series of cyclometalated iridium(iii) complexes with 2,5-diaryl-1,3,4-oxadiazole (oxd(n)) derivatives to shed light on the effects of the stereoisomeric and steric factors on the photophysical properties. On the basis of the results reported herein, we attempt to explain the experimental observations according to which complexes N,N-trans [Ir(oxd(0))...

In the title compound, C(19)H(20)N(2)O, the dihedral angles between the 1,3,4-oxadiazole ring and the pendant 4-tert-butyl-phenyl and 4-methyl-phenyl rings are 12.53 (17) and 2.14 (17)°, respectively. In the crystal, mol-ecules are linked by C-H⋯N hydrogen bonds, forming chains.