7-phenyl-3-[(5-sulfanyl-1,3,4-oxadiazol-2-yl)methyl]-3,7-dihydro-4H-pyrazolo[3,4-d][1,2,3]triazin-4-one | 1616613-90-1

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 唑类
• 英文名称: 7-phenyl-3-[(5-sulfanyl-1,3,4-oxadiazol-2-yl)methyl]-3,7-dihydro-4H-pyrazolo[3,4-d][1,2,3]triazin-4-one
• CAS: 1616613-90-1
• 化学式: C₁₃H₉N₇O₂S
• 分子量: 327.326
• InChiKey: DJTNIEUUHCOYIY-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  0.7
• 重原子数：
  23.0
• 可旋转键数：
  3.0
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.08
• 拓扑面积：
  104.52
• 氢给体数：
  1.0
• 氢受体数：
  10.0

反应信息

• 作为反应物：
  描述：

  溴乙烷 、 7-phenyl-3-[(5-sulfanyl-1,3,4-oxadiazol-2-yl)methyl]-3,7-dihydro-4H-pyrazolo[3,4-d][1,2,3]triazin-4-one 在 potassium carbonate 作用下， 以 N,N-二甲基甲酰胺 为溶剂， 反应 16.0h， 以52%的产率得到3-[(5-ethylsulfanyl-1,3,4-oxadiazol-2-yl)methyl]-7-phenyl-3,7-dihydro-4H-pyrazolo[3,4-d][1,2,3]triazin-4-one
  参考文献：
  名称：

  Synthesis of Novel Pyrazolo[3,4-d][1,2,3]Triazines

  摘要：

  Studies have been conducted of the reactions of 7-phenyl-3,7-dihydro-4H-pyrazolo[3,4-d]-[1,2,3]triazin-4-one with alkyl halides and formaldehyde, that occurred with retention of the pyrazolotriazine structure. Ethyl 2-(4-oxo-7-phenyl-4,7-dihydro-3H-pyrazolo[3,4-d][1,2,3]triazin-3-yl)-acetate was prepared by the reaction of 7-phenyl-3,7-dihydro-4H-pyrazolo[3,4-d][1,2,3]triazin-4-one with ethyl chloroacetate. It was used to synthesize the corresponding hydrazide with the aim of introducing the pyrazole or 1,3,4-oxadiazole fragments in the side chain of a bicyclic system.

  DOI：

  10.1007/s10593-014-1503-6
• 作为产物：
  描述：

  ethyl (4-oxo-7-phenyl-4,7-dihydro-3H-pyrazolo[3,4-d][1,2,3]triazin-3-yl)acetate 在 三乙胺 作用下， 以 水 、 乙腈 为溶剂， 反应 41.0h， 生成 7-phenyl-3-[(5-sulfanyl-1,3,4-oxadiazol-2-yl)methyl]-3,7-dihydro-4H-pyrazolo[3,4-d][1,2,3]triazin-4-one
  参考文献：
  名称：

  Synthesis of Novel Pyrazolo[3,4-d][1,2,3]Triazines

  摘要：

  Studies have been conducted of the reactions of 7-phenyl-3,7-dihydro-4H-pyrazolo[3,4-d]-[1,2,3]triazin-4-one with alkyl halides and formaldehyde, that occurred with retention of the pyrazolotriazine structure. Ethyl 2-(4-oxo-7-phenyl-4,7-dihydro-3H-pyrazolo[3,4-d][1,2,3]triazin-3-yl)-acetate was prepared by the reaction of 7-phenyl-3,7-dihydro-4H-pyrazolo[3,4-d][1,2,3]triazin-4-one with ethyl chloroacetate. It was used to synthesize the corresponding hydrazide with the aim of introducing the pyrazole or 1,3,4-oxadiazole fragments in the side chain of a bicyclic system.

  DOI：

  10.1007/s10593-014-1503-6