A novel high energetic density compound — 3,6-bis(3,5-dinitro-1,2,4-triazole-1-yl)-1,2,4,5- tetrazine-1,4-dioxide was designed by our C++ program implementing the combinatorial principle. The stable geometry of the compound was optimized at B3LYP/6-31G++ theoretical level. Its vibrational frequencies and IR spectra were obtained on the basis of vibrational analysis. The bond dissociation energy (BDE) of thermolysis initiation bond was calculated theoretically by bond order analysis. The density and enthalpy of formation of the compound were calculated theoretically by Monte-Carlo method and the isodesmic reaction scheme, respectively. Its velocity detonation, detonation pressure and detonation heat were also predicted by the formula of Kamlet-Jacobs. The impact sensitivity was predicted by the formula of Keshavarz and co-worker. The reaction route was designed by retrosynthesis analysis method. The results show that: there are 8 strong peaks in the IR spectra of the molecule. BDE value of the thermolysis initiation bond was 264 kJ·mol-1, and the stability of the molecule was excellent. The density, enthalpy of formation, detonation velocity, detonation pressure and detonation heat are 1.955 g·cm-3, 901.72 kJ·mol-1, 9191.48 m·s-1，39.32 GPa and 6705.15 J·g-1, respectively. Predicted H50 value is 55.85cm, and is lower than these of RDX and HMX. The compound is a potential energetic compound of desirable explosive properties. The characteristics of reaction route designed are little steps and easily-found raw material.

Key words: 3,6-bis(3,5-dinitro-1,2,4-triazol-1-yl)-1,2,4,5-tetrazine-1,4-dioxide, density functional theory, isodesmic reaction, detonation property, impact sensitivity, retrosynthesis analysis