3,5-bis(3-pyridylmethyl)-1H-1,2,4-triazole | 172472-02-5

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 吡啶及其衍生物
• 英文名称: 3,5-bis(3-pyridylmethyl)-1H-1,2,4-triazole
• 英文别名: 3-[[3-(pyridin-3-ylmethyl)-1H-1,2,4-triazol-5-yl]methyl]pyridine
• CAS: 172472-02-5
• 化学式: C₁₄H₁₃N₅
• 分子量: 251.291
• InChiKey: TYDWPQXWSHTVLF-UHFFFAOYSA-N

物化性质

• 沸点：
  555.2±45.0 °C(Predicted)
• 密度：
  1.259±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  1.78
• 重原子数：
  19.0
• 可旋转键数：
  4.0
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.14
• 拓扑面积：
  67.35
• 氢给体数：
  1.0
• 氢受体数：
  4.0

反应信息

• 作为反应物：
  描述：

  3,5-bis(3-pyridylmethyl)-1H-1,2,4-triazole 在 ion exchanger (OH form) 作用下， 以 乙醇 、 水 、 乙腈 为溶剂， 反应 24.0h， 生成
  参考文献：
  名称：

  Application of the Kauffmann Areno-Analogy Principle − Stability towards Oxidation of the Methylene Spacers in Quadrupolar [14]Heterophane Frameworks Incorporating 4- or 3-Pyridiniomethyl-1,2,4-triazolate Betaine Units

  摘要：

  Incorporation of 3,5-bis-3(4)-pyridiniomethyl-1,2,4-triazolate units into the structures of novel bis-betaines in [1(4)](metapara)(2)heterophane systems has shown that the structural features conferred by the heterophane framework result in macrocycles that, in contrast to their building blocks, are stable towards oxidation. The stability of [1(4)]metaheterophanes is consistent with their betaine subunits.

  DOI：

  10.1002/1099-0690(20021)2002:2<235::aid-ejoc235>3.0.co;2-2
• 作为产物：
  描述：

  3-吡啶乙酸乙酯 在 盐酸 、 一水合肼 、 sodium nitrite 作用下， 以 水 为溶剂， 反应 195.0h， 生成 3,5-bis(3-pyridylmethyl)-1H-1,2,4-triazole
  参考文献：
  名称：

  Application of the Kauffmann Areno-Analogy Principle − Stability towards Oxidation of the Methylene Spacers in Quadrupolar [14]Heterophane Frameworks Incorporating 4- or 3-Pyridiniomethyl-1,2,4-triazolate Betaine Units

  摘要：

  Incorporation of 3,5-bis-3(4)-pyridiniomethyl-1,2,4-triazolate units into the structures of novel bis-betaines in [1(4)](metapara)(2)heterophane systems has shown that the structural features conferred by the heterophane framework result in macrocycles that, in contrast to their building blocks, are stable towards oxidation. The stability of [1(4)]metaheterophanes is consistent with their betaine subunits.

  DOI：

  10.1002/1099-0690(20021)2002:2<235::aid-ejoc235>3.0.co;2-2

文献信息

• Quadrupolar [1₄](<i>meta-para</i>)₂Heterophanes and [1₄]<i>meta</i>Heterophanes Containing Stable 3,5-Bis[1-methyl-4(3)-pyridiniomethyl]-1,2,4-triazolate Building Block
  作者：Ermitas Alcalde、Maria Gisbert、Lluïsa Pérez-García

  DOI：10.1246/cl.1995.865

  日期：1995.10

  Access to novel quadrupolar [14] (meta-para)2azolophane with a 3,5-bis[1-methyl-4-pyridiniomethyl]-1,2,4-triazolate subunit reveals that the structural features conferred by the heterophane architecture lead to molecules that are stable to oxidation, in contrast with their building block. The stability of [14]metaazolophanes is consistent with the betainic subunits.

  获得具有 3,5-双[1-甲基-4-吡啶甲基]-1,2,4-三唑酯亚基的新型四极 [14] (间-对)2azolophane 表明，heterophane 结构赋予的结构特征导致与其结构单元相比，分子对氧化稳定。 [14]间唑啉烷的稳定性与甜菜碱亚基一致。