Abstract:Energetic potassium 3,8-dinitro(pyrazolo[5,1-c][1,2,4]triazin-4-yl)nitramide (4) with a 3-dimensional metal-organic frame (MOF) was synthesized by diazotization, cycloaddition and nitration, starting from 5-aminopyrazole (1). Compound 4 was characterized and analyzed by nuclear magnetic resonance (NMR), Fourier infrared spectroscopy (FT-IR), mass spectrometry (MS), X-ray single crystal diffraction (XRD), and differential scanning calorimetry (DSC). The friction sensitivity and impact sensitivity of compound 4 were tested by BAM standard test method. The detonation performance of compound 4 was predicted based on the combination of Isodesmic Reactions and EXPLO 5 software. Results show that the crystal of compound 4 belongs to monoclinic system and Pn and P21/c space groups, exhibits a 3-dimensional metal-organic frame (MOF) structure, and has a density of 2.021 g·cm-3 at 150 K. Compound 4 has a thermal decomposition temperature of 203.4 ℃, a theoretical detonation velocity of 8717 m·s-1, a theoretical detonation pressure of 33.5 GPa, a friction sensitivity of 168 N, and an impact sensitivity < 3 J.