4-amino-1,2,4-4H-triazolium 3,4,5-trinitropyrazolate | 1254963-65-9

• 分子结构分类: 有机化合物 - 有机1,3-偶极化合物 - 烯丙基型1,3-偶极有机化合物
• 英文名称: 4-amino-1,2,4-4H-triazolium 3,4,5-trinitropyrazolate
• CAS: 1254963-65-9
• 化学式: C₂H₄N₄*C₃HN₅O₆
• 分子量: 287.151
• InChiKey: OJFSWRYHHVBNLT-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  -0.87
• 重原子数：
  20.0
• 可旋转键数：
  3.0
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  214.83
• 氢给体数：
  2.0
• 氢受体数：
  11.0

反应信息

• 作为产物：
  描述：

  4-氨基-1,2,4-三氮唑 、 3,4,5-trinitropyrazole 以 甲醇 为溶剂， 反应 2.0h， 以90%的产率得到4-amino-1,2,4-4H-triazolium 3,4,5-trinitropyrazolate
  参考文献：
  名称：

  The specific reactivity of 3,4,5-trinitro-1H-pyrazole

  摘要：

  Nitration of 3,5-dinitropyrazole with HNO3-H2SO4 mixture gives 3,4,5-trinitro-1H-pyrazole, which in reaction with ammonia, amines or thiols under mild conditions undergoes regioselective nucleophilic substitution of the 4-positioned nitro group

  DOI：

  10.1016/j.mencom.2010.09.003

文献信息

• 3,4,5-Trinitropyrazole-Based Energetic Salts
  作者：Yanqiang Zhang、Yong Guo、Young-Hyuk Joo、Damon A. Parrish、Jean'ne M. Shreeve

  DOI：10.1002/chem.201001243

  日期：2010.9.17

  AbstractHigh‐density energetic salts that are comprised of nitrogen‐rich cations and the 3,4,5‐trinitropyrazolate anion were synthesized in high yield by neutralization or metathesis reactions. The resulting salts were fully characterized by 1H, 13C NMR, and IR spectroscopy; differential scanning calorimetry; and elemental analysis. Additionally, the structures of the 3,5‐diaminotriazolium and triaminoguanidinium 3,4,5‐trinitropyrazolates were confirmed by single‐crystal X‐ray diffraction. Based on the measured densities and calculated heats of formation, the detonation performances (pressure: 23.74–31.89 GPa; velocity: 7586–8543 ms−1; Cheetah 5.0) of the 3,4,5‐trinitropyrazolate salts are comparable with 1,3,5‐triamino‐2,4,6‐trinitrobenzene (TATB; 31.15 GPa and 8114 ms−1). Impact sensitivities were determined to be no less than 35 J by hammer tests, which places these salts in the insensitive class.