5,5'-(1,4-phenylene)bis(4-benzyl-3-mercapto-1,2,4-triazole) | 866320-29-8

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 唑类
• 英文名称: 5,5'-(1,4-phenylene)bis(4-benzyl-3-mercapto-1,2,4-triazole)
• CAS: 866320-29-8
• 化学式: C₂₄H₂₀N₆S₂
• 分子量: 456.595
• InChiKey: STSNYZMSWKZTKA-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  5.63
• 重原子数：
  32.0
• 可旋转键数：
  6.0
• 环数：
  5.0
• sp3杂化的碳原子比例：
  0.08
• 拓扑面积：
  67.22
• 氢给体数：
  2.0
• 氢受体数：
  6.0

反应信息

• 作为反应物：
  描述：

  5,5'-(1,4-phenylene)bis(4-benzyl-3-mercapto-1,2,4-triazole) 、 碘乙烷 在 sodium hydroxide 作用下， 生成 5,5'-(1,4-phenylene)bis(3-ethylthio-4-benzyl-1,2,4-triazole)
  参考文献：
  名称：

  Synthesis and Biological Activities of Novel 1,4-Bridged Bis-1,2,4-Triazoles, Bis-1,3,4-Thiadiazoles and Bis-1,3,4-Oxadiazoles

  摘要：

  The terephthalic acid hydrazide (1) reacted with phenyl / benzyl isothiocyanate 2a,b to yield the corresponding bis-thiosemicarbazides 4a,b, via acid hydrolysis of the intermediate 3 whereas cyclization of 4 gave the bis-1,2,4-triazoles 5,6 and bis-1,3,4-thiadiazoles 7,8. Similarly, compound 1 reacted with phenyl isocyanate 9 to give the bis-semicarbazide 10, which was cyclized to the bis-oxadiazole 11 and/or bis-1,2,4-triazole 12 in POCl3 and NaOH respectively,

  DOI：

  10.1080/104265090509199
• 作为产物：
  描述：

  对苯二酸二肼 在 sodium hydroxide 、 sodium hydride 作用下， 以 乙醇 、 N,N-二甲基甲酰胺 、 正戊烷 为溶剂， 反应 7.0h， 生成 5,5'-(1,4-phenylene)bis(4-benzyl-3-mercapto-1,2,4-triazole)
  参考文献：
  名称：

  Synthesis and Biological Activities of Novel 1,4-Bridged Bis-1,2,4-Triazoles, Bis-1,3,4-Thiadiazoles and Bis-1,3,4-Oxadiazoles

  摘要：

  The terephthalic acid hydrazide (1) reacted with phenyl / benzyl isothiocyanate 2a,b to yield the corresponding bis-thiosemicarbazides 4a,b, via acid hydrolysis of the intermediate 3 whereas cyclization of 4 gave the bis-1,2,4-triazoles 5,6 and bis-1,3,4-thiadiazoles 7,8. Similarly, compound 1 reacted with phenyl isocyanate 9 to give the bis-semicarbazide 10, which was cyclized to the bis-oxadiazole 11 and/or bis-1,2,4-triazole 12 in POCl3 and NaOH respectively,

  DOI：

  10.1080/104265090509199