Synthesis, Theoretical, and Computational Study of 2‐Methyl‐1,3,4‐oxadiazole Derivatives

This study presents the synthesis and characterization of 2‐methyl‐1,3,4‐oxadiazole derivatives, including 4‐(5‐methyl‐1,3,4‐oxadiazol‐2‐yl)benzene‐1,2‐diamine and 2‐chloro‐4‐(5‐methyl‐1,3,4‐oxadiazol‐2‐yl)aniline using 1 H NMR, 13 C NMR, mass spectrometry, and FTIR–ATR infrared spectroscopy. Complementary theoretical investigations based on density functional theory (DFT) were conducted to elucidate their electronic structures and chemical reactivity. Molecular docking and ADMET analyses predicted favorable biological interactions and pharmacokinetic profiles, while Monte Carlo and molecular dynamics simulations provided insight into their adsorption behavior on Fe(110) surfaces. The combined experimental and theoretical results reveal consistent trends in stability and reactivity, highlighting the potential of these oxadiazole derivatives for future applications in medicinal and materials chemistry.