A promising novel drug candidate, 2-methoxy-4-[((3-methyl-5-oxo-1,5-dihydro-4H-1,2,4-triazol-4-yl)-imino)-methyl]-Ph benzoate (3), has been successfully synthesized through the condensation reaction of 4-formyl-2-methoxyphenyl benzoate and 4-amino-5-methyl-2,4-dihydro-3H-1,2,4-triazol-3-one.The synthesis process demonstrated a good yield, and the compound underwent thorough characterization using 1H\13C NMR, IR, and UV-Vis spectroscopic techniques.A newly synthesized compound, 2-methoxy-4-(((3-methyl-5-oxo-1,5-dihydro-4H-1,2,4-triazol-4-yl)-imino)-methyl)-Ph benzoate (3), has been performed structural anal. utilizing a combination of exptl. and theor. methods.The anal. process involved the use of FT-IR and NMR spectroscopy alongside the evaluation of various electronic parameters, including global reactivity parameters, FMO, NBO, MEP, ELF, LOL, TDM, NLO, and UV, using the IEFPCM model.A comprehensive mol. docking study was conducted to analyze the binding mode interactions between compound 3 and the targeted enzymes (AChE, BChE, COX-1, and COX-2).The results indicate that the strength of intermol. hydrogen bonding in ligand-receptor complexes is crucial in explaining the observed inhibition outcomes.Furthermore, mol. dynamics simulations are conducted to analyze the protein-ligand complex and assess the stability of the compound within a protein environment.