1-(1-phenyl-1H-tetrazol-5-ylthiol)acetyl-4-(4-chlorobenzoyl)thiosemicarbazide | 1026726-33-9

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 唑类
• 英文名称: 1-(1-phenyl-1H-tetrazol-5-ylthiol)acetyl-4-(4-chlorobenzoyl)thiosemicarbazide
• 英文别名: 4-chloro-N-[[[2-(1-phenyltetrazol-5-yl)sulfanylacetyl]amino]carbamothioyl]benzamide
• CAS: 1026726-33-9
• 化学式: C₁₇H₁₄ClN₇O₂S₂
• 分子量: 447.929
• InChiKey: DJHPIXQWEAMNJM-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4
• 重原子数：
  29
• 可旋转键数：
  5
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.06
• 拓扑面积：
  171
• 氢给体数：
  3
• 氢受体数：
  7

反应信息

• 作为反应物：
  描述：

  1-(1-phenyl-1H-tetrazol-5-ylthiol)acetyl-4-(4-chlorobenzoyl)thiosemicarbazide 在 硫酸 作用下， 反应 2.0h， 以86%的产率得到2-(4-chlorobenzoylamino)-5-(1-phenyl-1H-tetrazol-5-ylthiolmethylene)-1,3,4-thiadiazole
  参考文献：
  名称：

  The Synthesis of 1-(1-Phenyl-1H-tetrazole-5-ylthiol)-acetyl-4-aroyl-thiosemicarbazides and 2-Aroylamino-5- (1-phenyl-1H-tetrazole-5-ylthiolmethylene)- 1,3,4-thiadiazoles

  摘要：

  A series of 1-(1-phenyl-H-1-tetrazole-5-ylthiol)acetyl-4-aroylthiosemicarbazides were synthesized in good to excellent yields under phase transfer catalytic conditions. By the cyclization of compounds 3a-i in concentrated H2SO4 at 0 degrees C,2-aroylamino-5-(1-phenyl-H-1-tetrazole-5-ylthiolmethylene)-1,3,4-thiadiazoles were obtained in high yields. The structures of the products were established by elemental analysis, IR, H-1 NMR, and C-13 NMR.

  DOI：

  10.1080/10426500500366434
• 作为产物：
  描述：

  4-氯苯甲酰氯 在 PEG-400 作用下， 以 乙酸乙酯 为溶剂， 生成 1-(1-phenyl-1H-tetrazol-5-ylthiol)acetyl-4-(4-chlorobenzoyl)thiosemicarbazide
  参考文献：
  名称：

  The Synthesis of 1-(1-Phenyl-1H-tetrazole-5-ylthiol)-acetyl-4-aroyl-thiosemicarbazides and 2-Aroylamino-5- (1-phenyl-1H-tetrazole-5-ylthiolmethylene)- 1,3,4-thiadiazoles

  摘要：

  A series of 1-(1-phenyl-H-1-tetrazole-5-ylthiol)acetyl-4-aroylthiosemicarbazides were synthesized in good to excellent yields under phase transfer catalytic conditions. By the cyclization of compounds 3a-i in concentrated H2SO4 at 0 degrees C,2-aroylamino-5-(1-phenyl-H-1-tetrazole-5-ylthiolmethylene)-1,3,4-thiadiazoles were obtained in high yields. The structures of the products were established by elemental analysis, IR, H-1 NMR, and C-13 NMR.

  DOI：

  10.1080/10426500500366434