The design and synthesis of novel energetic compounds with integrated properties of high density, high energy, good thermal stability and sensitivities is particularly challenging due to the inherent contradiction between energy and safety for energetic compounds. In this study, a novel structure of 4-amino-7,8-dinitropyrazolo-[5,1-d] [1,2,3,5]-tetrazine 2-oxide (BITE-101) is designed and synthesized in three steps. With the help of the complementary advantages of different explosophoric groups and diverse weak interactions, BITE-101 is superior to the benchmark explosive HMX in all respects, including higher density of 1.957 g·cm−3, highest decomposition temperature of 295 °C (onset) among CHON-based high explosives to date and superior detonation velocity and pressure (D: 9314 m·s−1, P: 39.3 GPa), impact and friction sensitivities (IS: 18 J, FS: 128 N), thereby showing great potential for practical application as replacement for HMX, the most powerful military explosive in current use.

In recent years, the safety of energetic materials has attracted more and more attention. How to design and synthesize heat-resistant and insensitive energetic materials has become an urgent problem to be solved. In this work, two series of energetic salts based on isomeric triamino triazolo-triazine fused-ring compounds were designed and synthesized by incorporating oxygen-rich anions (such as NO 3 − or ClO 4 − ) with nitrogen-rich energetic cations. All of the new compounds were fully characterized by infrared (IR) spectroscopy, nuclear magnetic resonance (NMR), elemental analysis, and differential scanning calorimetry (DSC). Decomposition temperatures (T d ) of isomeric perchlorate salts 3 and 9 are 315 and 364 °C, respectively. Their different properties, densities and molecular stabilities are rationally explained based on crystal structures and packing patterns. Meanwhile, perchlorate 9 has the highest decomposition temperature and good detonation performance (D = 8485 m s −1 , P = 27.7 GPa), which is superior to HNS and PYX and suggests that it could be applied as a heat-resistant insensitive explosive.