Abstract:A novel dinitramine compound, N,N’-[5,5’-bis(trinitromethyl)-3,3’-bi-1,2,4-triazol]dinitramide (3), was synthesized via N-amination and subsequent nitration of the starting material 3,3’-bi(1H,1’H-1,2,4-triazole)-5,5’-bis(trinitromethyl) (1). The structure of compound 3 was confirmed by X-ray single-crystal diffraction (XRD) and further characterized by infrared spectroscopy (IR), elemental analysis (EA), and nuclear magnetic resonance (NMR) spectroscopy. The enthalpy of formation for compound 3 was calculated using the isodesmic reaction method, while its detonation performance was predicted using the EXPLO5 code. Results indicate that compound 3 crystallizes in the monoclinic space group P21/n. The crystal density of the dihydrate (3•2H2O) is 1.937 g•cm-3 at 100 K. It exhibits an initial decomposition temperature of 92.6 ℃ and a calculated enthalpy of formation of 680.5 kJ•mol-1. Furthermore, its predicted detonation velocity and pressure are 8926 m•s-1 and 34.1 GPa, respectively, with a specific impulse of 257.7 s. Its integrated performance suggests its potential for use as an energetic oxidizer.