4-(5-decylheptadecyl)-4H-1,2,4-triazole | 1320337-67-4

• 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-(5-decylheptadecyl)-4H-1,2,4-triazole
• 英文别名: 4-(5-Decylheptadecyl)-4h-1,2,4-triazole；4-(5-decylheptadecyl)-1,2,4-triazole
• CAS: 1320337-67-4
• 化学式: C₂₉H₅₇N₃
• 分子量: 447.792
• InChiKey: XXQZZHSSXKPQHJ-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  12.8
• 重原子数：
  32
• 可旋转键数：
  25
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.93
• 拓扑面积：
  30.7
• 氢给体数：
  0
• 氢受体数：
  2

反应信息

• 作为反应物：
  描述：

  iron(II) perchlorate hexahydrate 、 4-(5-decylheptadecyl)-4H-1,2,4-triazole 在 ascorbic acid 作用下， 以 甲醇 、 氯仿 为溶剂， 生成 poly[tris(4-(5-decylheptadecyl)-4H-1,2,4-triazole)iron(II) diperchlorate]
  参考文献：
  名称：

  Spin crossover polymeric iron(II) complex based on triazole with branched long alkyl chain

  摘要：

  Novel 1-D polymeric metallo-organic triazole iron(II) complex {[Fe(C5C12C10-trz)(3)](ClO(4))(2)}(n) (1) with branched long alkyl chain was synthesized and characterized in detail. The compound exhibited liquid crystal transition and spin crossover behavior. The liquid crystal transition occurred at 233 K, and the spin crossover was observed at T(1/2 up arrow) =250 K and T(1/2 down arrow) =248 K. (C) 2011 Published by Elsevier B.V.

  DOI：

  10.1016/j.inoche.2011.05.055
• 作为产物：
  描述：

  1-溴-5-癸基十七烷 在 lithium aluminium tetrahydride 、 sodium azide 作用下， 以 四氢呋喃 、 甲醇 、 N,N-二甲基甲酰胺 为溶剂， 反应 44.0h， 生成 4-(5-decylheptadecyl)-4H-1,2,4-triazole
  参考文献：
  名称：

  Spin crossover polymeric iron(II) complex based on triazole with branched long alkyl chain

  摘要：

  Novel 1-D polymeric metallo-organic triazole iron(II) complex {[Fe(C5C12C10-trz)(3)](ClO(4))(2)}(n) (1) with branched long alkyl chain was synthesized and characterized in detail. The compound exhibited liquid crystal transition and spin crossover behavior. The liquid crystal transition occurred at 233 K, and the spin crossover was observed at T(1/2 up arrow) =250 K and T(1/2 down arrow) =248 K. (C) 2011 Published by Elsevier B.V.

  DOI：

  10.1016/j.inoche.2011.05.055