A novel nitrogen-rich energetic material, namely 3,5-bis(3,4-diamino-1,2,4-triazole)-1H-pyrazole, was synthesized via a one-step reaction from commercially available reagents and its single-crystal X-ray analysis revealed that the conformational isomerism of this new energetic material was associated with the configuration of pyrazole (trans or cis) as a cation in the presence of two Hofmeister anions. Their structures were fully determined via H-1, C-13 NMR, and infrared spectroscopies as well as elementary analysis. Single-crystal X-ray diffraction was employed for characterizing their crystal structures. It is worth noting that the detonation velocity and sensitivity (D: 9275 m s(-1), IS > 40 J, FS = 360 N) of 3,5-bis(3,4-diamino-1,2,4-triazole)-1H-pyrazole (EM3) are superior to those of RDX. Meanwhile, 3,5-bis(3,4-diamino-1,2,4-triazole)-1H-pyrazole and its supramolecular assembly energetic materials (EM3-EM5) exhibit great thermal stability (T-d: 280-358 degrees C), suggesting that they are also heat-resistant energetic materials. The above-mentioned energetic performances show that they are insensitive and have further potential applications as metal-free detonating substances.
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