A novel energetic heat-resistant explosive, 1-(3,5-dinitro-1H-pyrazol-4-yl)-3-nitro-1H-1,2,4-triazol-5-amine (HCPT), has been synthesized along with its salts. An intensive characterization of the compounds is given, including ¹H and ¹³C NMR spectroscopy, IR spectroscopy, and elemental analysis. The crystal structures of neutral HCPT (3), its triaminoguanidinium salt (10), 3,4,5-triamino-1,2,4-triazolium salt (12), and copper(II) complex (16) were determined by single-crystal X-ray diffraction. The physicochemical properties of the compounds, such as density, thermal stability, and sensitivity towards impact and friction were evaluated; all energetic compounds exhibited excellent thermal stabilities with decomposition temperatures ranging from 215 °C to 340 °C, and high positive heats of formation between 622.8 kJ mol⁻¹ and 1211.7 kJ mol⁻¹. The detonation pressures and velocities for the energetic compounds were calculated using EXPLO5 (V6.01) based on experimental densities and calculated heats of formation, and the corresponding values were in the ranges of 26.5 GPa to 37.8 GPa and 8236 m s⁻¹ to 9167 m s⁻¹. Based on thermal stability values and energetic parameters, compounds 3 and 7 were superior to those of all of the commonly used heat-resistant explosives, which may find potential application as heat-resistant energetic materials.

中文翻译：

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1-（3,5-二硝基-1 H-吡唑-4-基）-3-硝基-1 H -1,2,4-三唑-5-胺（HCPT）及其高能盐：高热稳定性高能材料高性能†

一种新型的高能耐热炸药1-（3,5-dinitro-1 H -pyrazol-4-yl）-3-nitro-1 H -1,2,4-triazol-5-amine（HCPT）具有与其盐一起合成。对化合物进行了深入的表征，包括¹ H和¹³ C NMR光谱，IR光谱和元素分析。中性HCPT（3）的晶体结构，三氨基胍盐（10），3,4,5-三氨基1,2,4-三唑盐（12）和铜（II）配合物（16）的晶体结构。通过单晶X射线衍射测定。评估了化合物的物理化学性质，例如密度，热稳定性以及对冲击和摩擦的敏感性；所有高能化合物均表现出出色的热稳定性，分解温度范围为215°C至340°C，并且在622.8 kJ mol ^-1和1211.7 kJ mol ^-1之间有较高的正形成热。使用EXPLO5（V6.01）根据实验密度和计算的形成热计算高能化合物的爆轰压力和速度，其相应值在26.5 GPa至37.8 GPa和8236 ms ^-1至9167 ms的范围内^-1。根据热稳定性值和高能参数，化合物3和7优于所有常用的耐热炸药，这些化合物可能会用作耐热高能材料。