This research article presents a comprehensive investigation into the corrosion inhibition performance of a 1,2,3-triazole-based hybrid (TCA) with incorporated triazole, chalcone, and amide moieties. The amalgamation of these pharmacologically active moieties synergistically enhances the ability of the TCA hybrid to form protective films on metal surfaces. The study employs a combination of experimental and theoretical methods to assess the corrosion inhibition properties. Multiple sophisticated techniques like weight loss, EIS, PDP, SEM, EDX, and UV–Vis spectroscopy reveals TCA's exceptional inhibitory efficiency (∼99 % at 200 ppm) for mild steel (MS). PDP analysis suggests a mixed-type inhibition mechanism. The experimental findings are further supported by the DFT calculations by exploring the interactions between the inhibitor and mild steel (MS). The remarkable corrosion inhibition efficacy of TCA along with its eco-friendly behavior aligns the present work with the growing global emphasis on sustainability.