LAUSR

N-trinitromethyl-4,5-dicyano-2H-1,2,3-triazole was readily synthesized from 4,5-dicyano-2H-1,2,3-triazole. Its crystal structure was obtained for the first time and its crystalline density in 296 K was 1.729 g cm−3. It shows high nitrogen and oxygen content up to 77.6%, high calculated solid heat of formation (564 kJ mol−1), and superior detonation pressure and detonation velocity (D = 8619 m s−1, P = 30.8 GPa). This new hydrogen-absent explosive shows high impact and friction sensitivities (IS: 1.25 J, FS: 32 N), which is lower than commercial primary explosive 2-diazonium-4,6-dinitrophenol (DDNP) (IS: 1 J, FS: 5 N). The relationship between intermolecular interaction and sensitivity as well as thermal stability of the title compound was investigated by Hirshfeld surface analysis and fingerprint plot. Its thermodynamic properties were studied by non-isothermal kinetic methods based on the results of differential scanning calorimeter. It is interesting that apparent activation energy (Ea) at Tp1 (210.89–214.17 kJ mol−1) is higher than those at Tp2 (133.90–134.87 kJ mol−1). In addition, gaseous product of this new energetic compound was analyzed by the rapid scanning Fourier transform infrared spectroscopy from 20 to 200 °C and its detonation products was theoretically predicted. Based on the decomposition products, its decomposition mechanism was discussed under inert atmosphere. It is undoubted that these significant physicochemical properties make N-trinitromethyl-4,5-dicyano-2H-1,2,3-triazole a potential hydrogen-absent primary explosive.