In this study, 4,7-dihydrotetrazolo[1,5-a]pyrimidine derivatives (1-5) were prepared via Multicomponent Cyclocondensation Reactions (MCRs). All structures were determined by using FT-IR, 1H/13C NMR and elemental analyses. The compounds were investigated as corrosion inhibitors using density functional theory (DFT) at the level of B3LYP/6-31G (d, p). According to the calculations, compound 1 appears to be a good inhibitor for corrosion. In addition, the electrochemical properties of the novel systems were investigated by CV.Graphical Abstract:The synthesis, characterization, quantum chemical studies and electrochemical performance of new 4,7-dihydrotetrazolo[1,5-a]pyrimidine derivatives are reported.