3-phenyl-5-{(3-p-tolyl-1,2,4-oxadiazol-5-yl)methylthio}-1,3,4-thiadiazole-2(3H)-thione | 1119433-31-6

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 唑类
• 英文名称: 3-phenyl-5-{(3-p-tolyl-1,2,4-oxadiazol-5-yl)methylthio}-1,3,4-thiadiazole-2(3H)-thione
• 英文别名: 5-[[3-(4-Methylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-phenyl-1,3,4-thiadiazole-2-thione
• CAS: 1119433-31-6
• 化学式: C₁₈H₁₄N₄OS₃
• 分子量: 398.533
• InChiKey: SETIFXYURFDZIU-UHFFFAOYSA-N

物化性质

• 熔点：
  84-86 °C(Solvent: Hexane)
• 沸点：
  553.5±60.0 °C(predicted)
• 密度：
  1.44±0.1 g/cm3(Temp: 20 °C; Press: 760 Torr)(predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  5.4
• 重原子数：
  26
• 可旋转键数：
  5
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.11
• 拓扑面积：
  137
• 氢给体数：
  0
• 氢受体数：
  7

反应信息

• 作为产物：
  描述：

  铋试剂II 、 5-氯甲基-3-(4-甲基苯基)-1,2,4-噁二唑 以 四氢呋喃 为溶剂， 反应 72.0h， 以100%的产率得到3-phenyl-5-{(3-p-tolyl-1,2,4-oxadiazol-5-yl)methylthio}-1,3,4-thiadiazole-2(3H)-thione
  参考文献：
  名称：

  Synthesis of Some Novel 1,3,4- and 1,2,4-Thiadiazole Derivatives

  摘要：

  Synthesis and spectral characterization of novel 1,3,4-thiadiazole derivatives including one organo-mercury compound are described. Their structure elucidation was performed by means of spectroscopic and physical methods (IR, H-1 NMR, C-13 NMR, MS, X-ray).

  DOI：

  10.1080/10426500802625453

文献信息

• Synthesis of Some Novel 1,3,4- and 1,2,4-Thiadiazole Derivatives
  作者：Yaşar Dürüst

  DOI：10.1080/10426500802625453

  日期：2009.10.30

  Synthesis and spectral characterization of novel 1,3,4-thiadiazole derivatives including one organo-mercury compound are described. Their structure elucidation was performed by means of spectroscopic and physical methods (IR, H-1 NMR, C-13 NMR, MS, X-ray).