Experimental and theoretical investigations, enzyme inhibition activity and docking study of 5-methyl-4-(2-(piperazin-1-yl)ethyl)-2,4-dihydro-3H-1,2,4-triazol-3-one

•5-methyl-4-(2-(piperazin-1-yl)ethyl)−2,4-dihydro-3H-1,2,4-triazol-3-one (I), title compound was synthesized.•The compound was characterized by IR, 1H NMR, 13C NMR and MS spectra.•The optimized geometrical structure, electrronic (FMO, MEP, NLO, NMR, NBO) and spectroscopic properties (IR, UV) were obtained.•In vitro acetylcholinesterase inhibitory activity of title compound was performed.•Molecular docking analysis against human acetylcholinesterase with compound i carried out. 5-methyl-4-(2-(piperazin-1-yl)ethyl)-2,4-dihydro-3H-1,2,4-triazol-3-one (I), title compound was synthesized and characterized by FTIR, NMR (1H- and 13C NMR) and Mass spectroscopy. The optimized geometrical structure, electrronic (FMO, MEP, NLO, NMR, NBO) and spectroscopic properties (IR, UV) of title molecule were obtained by using quantum chemicial methods. The experimental and calculated geometrical parameters were compared with each other. In vitro acetylcholinesterase inhibitory activity of title compound was performed by Ellman's spectrophotometric method with some modifications. In addition, molecular docking analysis against human acetylcholinesterase with compound I carried out to see the necessary interactions with receptor. The docking calculations of compound I supported the strongly binding to the receptor protein with high inhibition constant. [Display omitted]