Nitrogen-rich cation 5-amino-1H-1,2,4-triazole-3-carbohydrazide and its derivatives were synthesized by a new molecular design strategy based on the energetic moiety combination. All derivatives were fully characterized by vibrational spectroscopy (IR), multinuclear (¹H, ¹³C) NMR spectroscopy, elemental analysis, differential scanning calorimetry (DSC), and impact and friction-sensitivity tests. The structures of compounds 1–4, 7 and 8 were further confirmed by single-crystal X-ray diffraction and six different types of crystal packing were surprisingly discovered. The results show that the extensive hydrogen bonding interactions between the cations and anions lead to a complex 3D network, which contribute greatly to the high density, insensitivity and thermal stability of the 5-amino-1H-1,2,4-triazole-3-carbohydrazide salts. It is also found that the cationic form of 5-amino-1H-1,2,4-triazole-3-carbohydrazide can decrease the sensitivity and elevate the nitrogen content of the target salts effectively. Some of these salts exhibit reasonable physical properties, such as good thermal stability (up to 407 °C) and reasonable impact sensitivities (IS = 5–80 J). In addition, theoretical detonation properties of the energetic salts obtained with EXPLO 5 (version 6.02) confirm them as competitively energetic compounds comparable to those of RDX or HMX.

中文翻译：

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5-氨基-1 H -1,2,4-三唑-3-碳酰肼及其在高能盐合成中的应用：基于高能部分组合构建富氮阳离子的新策略†

基于高能部分组合，通过一种新的分子设计策略合成了富氮阳离子5-氨基-1 H -1,2,4-三唑-3-碳酰肼及其衍生物。所有衍生物均通过振动光谱（IR），多核（¹ H，¹³ C）NMR光谱，元素分析，差示扫描量热法（DSC）以及冲击和摩擦敏感性测试进行了全面表征。化合物的结构1-4，7和8通过单晶X射线衍射进一步证实，并且令人惊讶地发现了六种不同类型的晶体堆积。结果表明，阳离子和阴离子之间广泛的氢键相互作用导致形成复杂的3D网络，这极大地促进了5-氨基-1 H -1,2,4-三唑-的高密度，不敏感性和热稳定性。3-碳酰肼盐。还发现5-氨基-1 H的阳离子形式-1,2,4-三唑-3-碳酰肼可有效降低目标盐的敏感性并提高氮含量。这些盐中的一些具有合理的物理性能，例如良好的热稳定性（最高407°C）和合理的冲击敏感性（IS = 5–80 J）。此外，用EXPLO 5（6.02版）获得的高能盐的理论爆震特性证实它们是与RDX或HMX相当的竞争性高能化合物。