3,4,5-triamino-4H-1,2,4-triazole monohydrochloride

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 唑类
• 英文名称: 3,4,5-triamino-4H-1,2,4-triazole monohydrochloride
• 英文别名: 3,4,5-triamino-1,2,4-triazole hydrochloride；3,4,5-triamino-1,2,4-triazolium hydrochloride；3,4,5-triamino-1,2,4-triazolium chloride；3,4,5-triamino-1,2,4-4H-triazolium chloride；1,2,4-Triazole-3,4,5-triamine;hydrochloride
• 化学式: C₂H₆N₆*ClH
• 分子量: 150.571
• InChiKey: SWOJENJGLJEUOF-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  -1.42
• 重原子数：
  9
• 可旋转键数：
  0
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  109
• 氢给体数：
  4
• 氢受体数：
  5

反应信息

• 作为反应物：
  描述：

  3,4,5-triamino-4H-1,2,4-triazole monohydrochloride 生成 4H-1,2,4-噻唑-3,4,5-三胺
  参考文献：
  名称：

  EMILSSON, H.;LUTHMAN, K.;SELANDER, H., EUR. J. MED. CHEM., 1986, 21, N 3, 235-244

  摘要：

  DOI：
• 作为产物：
  描述：

  4-[(E)-(2,6-dichlorophenyl)methylideneamino]-1,2,4-triazole-3,5-diamine 、 盐酸 以81%的产率得到
  参考文献：
  名称：

  EMILSSON, H.;LUTHMAN, K.;SELANDER, H., EUR. J. MED. CHEM., 1986, 21, N 3, 235-244

  摘要：

  DOI：

文献信息

• Highly Dense Nitranilates-Containing Nitrogen-Rich Cations
  作者：Yangen Huang、Haixiang Gao、Brendan Twamley、Jean'ne M. Shreeve

  DOI：10.1002/chem.200801976

  日期：2009.1.12

  High density energetic salts containing nitrogen‐rich cations and the nitranilic anion were readily synthesized in high yield by metathesis reactions of sodium nitranilate 2 and an appropriate halide. All of the new compounds were fully characterized by elemental, spectral (IR, 1H, 13C NMR), and thermal (DSC) analyses. The structure of hydrazinium nitranilate (4) was also determined by single‐crystal

  通过硝酸亚硝酸钠2和适当的卤化物的复分解反应，可以轻松地高收率地合成含有富氮阳离子和硝酸根阴离子的高密度含能盐。所有新化合物均通过元素分析，光谱分析（IR，1 H，13 C NMR）和热分析（DSC）进行了全面表征。还通过单晶X射线分析确定了氨基苯甲酸肼盐（4）的结构。阴离子的高对称性和氧含量使这些盐具有广泛的氢键结合能力，从而进一步导致了高密度，低水溶性和高热稳定性（T d> 200°C）的这些化合物。使用Gaussian 03和Cheetah 5.0进行理论性能计算。这些新盐的计算爆炸压力（P）在17.5 GPa（10）和31.7 GPa（4）之间，并且爆炸速度（νD）在7022 m s -1（13）和8638 m s -1（4）之间。
• High-energy-density materials based on 1-nitramino-2,4-dinitroimidazole
  作者：Jinhong Song、Kai Wang、Lixuan Liang、Chengming Bian、Zhiming Zhou

  DOI：10.1039/c3ra40410b

  日期：——

  New energetic salts based on 1-nitramino-2,4-dinitroimidazole were successfully synthesized. The salts were fully characterized by 1H, 13C NMR and IR spectroscopy, differential scanning calorimetry (DSC), and elemental analyses. The salts were found to have good physical and detonation properties. The structure of guanidinium salt (3) was further confirmed by single-crystal X-ray diffraction. The densities of the energetic salts ranged between 1.70 and 1.93 g cm−3 as measured by a gas pycnometer. The detonation pressures and velocities calculated by the EXPLO5 code ranged within 29.3–40.5 GPa and 8370–9209 m s−1, respectively.

  基于1-硝氨基-2,4-二硝基咪唑的新的能量盐成功合成。盐被全面表征，包括1H、13C核磁共振和红外光谱，差示扫描量热法（DSC）以及元素分析。研究发现这些盐具有良好的物理和爆炸特性。胍盐（3）的结构通过单晶X射线衍射进一步确认。这些能量盐的密度测量结果在1.70到1.93 g cm−3之间，使用气体比重计进行测量。通过EXPLO5代码计算的爆炸压力和速度分别在29.3–40.5 GPa和8370–9209 m s−1之间。
• Synthesis and characterization of the layered insensitive pentazolate salts based on two triazolium isomers
  作者：Siyuan Chen、Chen Yang、Chengguo Sun、Chong Zhang、Chao Gao、Yang Du、Bingcheng Hu

  DOI：10.1016/j.molstruc.2021.131521

  日期：2022.2

  synthesized two targeted cyclo-pentazolate salts with layered stacking mode in their crystal structures based on two isomeric cations: 3,4,5-triamino-1,2,4-triazolium and 3-hydrazino-4-amino-1,2,4-triazolium. The results demonstrate that the aromaticity of triazole and pentazole rings arouse the π−π interaction force, promoting the formation of a layer-by-layer crystal stacking structure. Two compounds

  全氮环戊唑盐( c -N 5 ˉ) 阴离子因其在高能材料中的应用前景而引起了人们的兴趣。现在，通过组装环-N 5制备了非金属五唑盐ˉ 和阳离子，但已证明要平衡出色的爆轰性能和良好的稳定性具有挑战性，从而限制了实际应用。然而，我们发现逐层晶体堆叠结构可以提高五唑盐的灵敏度。在此，我们基于两种异构阳离子：3,4,5-triamino-1,2,4-triazolium 和 3-hydrazino-4-amino- 1,2,4-三唑鎓。结果表明，三唑环和五唑环的芳香性引起了π-π相互作用力，促进了逐层晶体堆叠结构的形成。两种化合物表现出非常低的灵敏度特性（FS>40 和 IS>360）和良好的爆轰特性（爆速：3，Dv= 8796m⋅s-1 ; 4，Dv=8574m⋅s -1。爆压：3，P  =26.6 GPa；4，P  = 25.1 GPa）。基于非共价相互作用指数、局域轨道定位器-π和电子密度差
• 1-(3,5-Dinitro-1H-pyrazol-4-yl)-3-nitro-1H-1,2,4-triazol-5-amine (HCPT) and its energetic salts: highly thermally stable energetic materials with high-performance
  作者：Chuan Li、Man Zhang、Qishan Chen、Yingying Li、Huiqi Gao、Wei Fu、Zhiming Zhou

  DOI：10.1039/c6dt03748h

  日期：——

  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

  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
• 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.