Basicity of substituted 5-amino-3-mercapto-1,2,4-triazole derivatives: Theoretical study

Abstract

DFT modeling was applied to study the protonation and tautomeric equilibrium in the raw of 5-R-amino-3-mercapto-4-phenyl-1,2,4-triazoles, where R can be electron-donating methyl group, “electron-inactive” hydrogen atom and electron-withdrawing phenyl ring. The calculations were carried out by considering the Gibbs free energy of protonation reaction in water solution. According to the literature data[1], the nitrogen in position one of the triazole cycle was chosen as the protonation site.