Computational studies on the triazole-based high energy materials

► The triazole based compounds designed to estimate structure-performance relationship. ► Presence of N-N and C-N bonds in backbone improves the energy content. ► Change in the triazole backbone does not show considerable variation in density. ► Triazole derivatives possess better detonation performance. ► Bond dissociation energies of weakest N-NO2 bonds calculated to predict thermal stability.