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The title compound C18H18N4OS has been synthesized by the reaction of 3-(2-hydroxy- benzyl)-4-amino-(1H)-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) ·3, Z = 4, Mr = 338.42, μ = 0.202 mm-1, Dc = 1.321 g/cm3 and F(000) = 712. The structure was solved by direct methods and refined to R = 0.0428 and wR = 0.1069. Due to the intramolecular O–H···N hydrogen bond and π-π stacking interactions between the benzene (C(1)～C(6)) and triazole rings, 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.
The title compound C18H18N4OS has been synthesized by the reaction of 3- (2-hydroxy-benzyl) -4-amino- (1H) -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 ) A, β = 103.05 (2) °, V = 1701.8 (4) · 3, Z = 4, Mr = 338.42, μ = 0.202 mm-1, Dc = 1.321 g / cm3 and F (000) = 712. Due to the intramolecular O-H ··· N hydrogen bond and π-π stacking interactions between the benzene (C (1) ~ C (6)) and threeazole rings, 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.