Synthesis, Crystal Structure, Antibacterial Activities and Theoretical Computation of 3-（2-Hydroxybenzly）-4-（4-isopropylbenzylideneamino）-（1H）-1,2,4-triazole-5-thione

1INTRODUCTION Recently,compounds containing pyrazole,imida-zole,triazole(including benzotriazole),pyridine,tetrazole and indole have attracted much interest because they exhibit some fungicidal activity,plant-growth regulating activity and antibacterial acti-vity[1～10].Schiff bases also constitute a good type of biologically active substructure[11～14],and the sulfur-containing Schiff bases are particularly effective.Studies of pyrazole Schiff base-type fungicides andtriazole compounds c…

Synthesis, Crystal Structure, Antibacterial Activities and Theoretical Computation of 3-(2-Hydroxybenzly)-4-(4-isopropylbenzylideneamino)-(1H)-1,2,4-triazole-5-thione

The title compound C18H18N4OS has been synthesized by the reaction of 3-(2-hydroxybenzyl)-4-amino-(lH)-1,2,4-triazole-5-thione with 4-isopropylbenzaldehyde in ethanol and characterized by IR, 1H NMR spectra and elemental analysis. Its structure was determined by X-ray diffraction analysis. The crystal belongs to monoclinic, space group P21/c with a = 11.605(2), b = 7.401(1), c = 20.339(2) (A), β=103.05(2)°, V= 1701.8(4)(A)3, Z= 4, Mr = 338.42,μ= 0.202 mm-1, Dc = 1.321 g/cm3 and F(O00)= 712. The structure was solved by direct methods and refined to R = 0.0428 and wR = 0.1069. Due to the intramolecular the two planes are essentially coplanar. Their biological activities have been measured, showing this type of compound has certain antibacterial activity for Staphylococous aureus and Bacillus subtilis. Based on the quantum chemistry calculation at the RHF/6-31G level, the frontier orbitals and electrostatic potential of the title compound were also discussed.