Quantitative Structure-Activity Relationship Studies of 1,2,4-Triazole Derivatives

Abstract

The geometrical structures of the 1,2,4-triazole derivatives were optimized by means of the self-consistent ab initio restricted Hartree Fock level with 6-31G basis set. The quantitative structure-activity relationship (QSAR) of the 1,2,4 triazole derivatives was systematically investigated based on Hasch-Fujita approach. A correlative equation between pIC₅₀ and DELH, E_LUMO, log P and MR was well established. The correlation coefficient r is 0.7511 and the introduction of electron-withdrawing groups onto the molecule would be favourable to the activity of the compounds. Besides, changing the volume and hydrophobicity of molecule would be useful to design the novel active molecule.