4-amino-1,2,4-triazolium | 153462-20-5

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 唑类
• 英文名称: 4-amino-1,2,4-triazolium
• 英文别名: 4H-1,2,4-triazol-4-aminium；1H-1,2,4-triazol-4-ium-4-amine
• CAS: 153462-20-5
• 化学式: C₂H₄N₄*H
• 分子量: 85.0885
• InChiKey: FMCUPJKTGNBGEC-UHFFFAOYSA-O

计算性质

• 辛醇/水分配系数(LogP)：
  -0.1
• 重原子数：
  6
• 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：
  58.6
• 氢给体数：
  2
• 氢受体数：
  2

反应信息

• 作为反应物：
  描述：

  4-amino-1,2,4-triazolium 、 三氟化锑 以 水 为溶剂， 生成 4-amino-1,2,4-triazolium tetrafluoroantimonate(III)
  参考文献：
  名称：

  The Crystal Structures of Rubidium and 4-Amino-1,2,4-Triazolium Tetrafluoroantimonates(III)

  摘要：

  The crystal structures of complex antimony(III) fluorides RbSbF4 (I) and (C2N4H5)SbF4 (II) were determined. The crystals of I and II are monoclinic; for I: a = 4.628(1) Angstrom, b = 6.167(1) Angstrom, c = 7.922(1) Angstrom, beta = 100.582(3)degrees, V = 222.24(7) Angstrom(3), Z = 2, rho(calcd.) = 4.23 g/cm(3), rho(exp.) = 4.25 g/cm(3), F(000) = 248, space group P2(1)/m, R = 0.0395; for II: a = 4.678(1) Angstrom, b = 7.339(4) Angstrom, c = 10.185(1) Angstrom, beta = 90.88(2)degrees, V = 349.6(2) Angstrom(3), Z = 2, rho(calcd.) = 2.69 g/cm(3), rho(exp.) = 2.70 g/cm(3), F(000) = 264, space group P2(1). The structure of I is formed by Rb+ cations and [SbF4](n)(n-) anionic chains composed of SbF5E octahedra with two bridging fluorine atoms. The structure of II is formed by (C2N4H5)(+) cations and isolated [SbF4](-) anions in which the antimony polyhedra are SbF4E trigonal bipyramids. The relationship between the crystal structures and electrophysical and biological properties of single-charged cation tetrafluoroantimonates(III) was studied.

  DOI：

  10.1023/b:ruco.0000037433.84613.af