4-[(1Z)-2-(methylthio)-ethenyl]-1-phenyl-1H-1,2,3-triazole | 1355048-75-7

• 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-[(1Z)-2-(methylthio)-ethenyl]-1-phenyl-1H-1,2,3-triazole
• 英文别名: 4-[(Z)-2-(methylsulfanyl)ethenyl]-1-phenyl-1H-1,2,3-triazole；4-[(Z)-2-(Methylsulfanyl)ethenyl]-1-phenyl-1H-1,2,3-triazole；4-[(Z)-2-methylsulfanylethenyl]-1-phenyltriazole
• CAS: 1355048-75-7
• 化学式: C₁₁H₁₁N₃S
• 分子量: 217.294
• InChiKey: NCQUKNQPSNKMKS-FPLPWBNLSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.3
• 重原子数：
  15
• 可旋转键数：
  3
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.09
• 拓扑面积：
  56
• 氢给体数：
  0
• 氢受体数：
  3

反应信息

• 作为产物：
  描述：

  (Z)-trimethyl[4-(methylsulfanyl)but-3-en-1-yn-1-yl]silane 、 叠氮苯 在 potassium fluoride 、 copper(ll) sulfate pentahydrate 、 sodium ascorbate 作用下， 以 水 、 叔丁醇 为溶剂， 反应 18.0h， 以71%的产率得到4-[(1Z)-2-(methylthio)-ethenyl]-1-phenyl-1H-1,2,3-triazole
  参考文献：
  名称：

  4-[(Z)-2-(Methylsulfanyl)ethenyl]-1-phenyl-1H-1,2,3-triazole: an order–disorder (OD) interpretation of twinning

  摘要：

  The title compound, C11H11SN3, crystallizes as twins with a twin volume fraction of 0.4232 (13). An order-disorder (OD) interpretation gives a plausible explanation of the crystallization behaviour. The structure is a polytype with a maximum degree of order (MDO). The contact plane is interpreted as being composed of a fragment of the second MDO polytype. The planes of the triazole and phenyl rings are twisted by 36.88 (6)degrees. Molecules are connected via C-H center dot center dot center dot N hydrogen bonds, forming layers parallel to (100). The layers can be arranged in geometrically different but energetically virtually equivalent ways, giving rise to polytypism.

  DOI：

  10.1107/s0108270111043083

文献信息

• 4-[(<i>Z</i>)-2-(Methylsulfanyl)ethenyl]-1-phenyl-1<i>H</i>-1,2,3-triazole: an order–disorder (OD) interpretation of twinning
  作者：Berthold Stöger、Daniel Lumpi、Johannes Fröhlich

  DOI：10.1107/s0108270111043083

  日期：2011.11.15

  The title compound, C11H11SN3, crystallizes as twins with a twin volume fraction of 0.4232 (13). An order-disorder (OD) interpretation gives a plausible explanation of the crystallization behaviour. The structure is a polytype with a maximum degree of order (MDO). The contact plane is interpreted as being composed of a fragment of the second MDO polytype. The planes of the triazole and phenyl rings are twisted by 36.88 (6)degrees. Molecules are connected via C-H center dot center dot center dot N hydrogen bonds, forming layers parallel to (100). The layers can be arranged in geometrically different but energetically virtually equivalent ways, giving rise to polytypism.