3H-cyclohepta(b)thieno[2,3-d]pyrimido[3,4-a]-1,2,4-triazole | 40106-83-0

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 三唑并嘧啶类
• 英文名称: 3H-cyclohepta(b)thieno[2,3-d]pyrimido[3,4-a]-1,2,4-triazole
• 英文别名: 9,10,11,12-tetrahydro-8H-cyclohepta[4,5]thieno[3,2-e][1,2,4]triazolo[4,3-c]pyrimidine；Cycloheptathieno<2,3-d>pyrimido<3,4-a>-s-triazol；9,10,11,12-Tetrahydro-8H-cyclohepta[4,5]thieno[3,2-E][1,2,4]triazolo[4,3-c]pyrimidine；9-thia-11,13,15,16-tetrazatetracyclo[8.7.0.02,8.013,17]heptadeca-1(10),2(8),11,14,16-pentaene
• CAS: 40106-83-0
• 化学式: C₁₂H₁₂N₄S
• 分子量: 244.32
• InChiKey: OAHHGZDYXATDKX-UHFFFAOYSA-N

物化性质

• 密度：
  1.61±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  3.6
• 重原子数：
  17
• 可旋转键数：
  0
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.42
• 拓扑面积：
  71.3
• 氢给体数：
  0
• 氢受体数：
  4

反应信息

• 作为产物：
  描述：

  4-氯-6,7,8,9-四氢-5H-环戊烷[4,5]噻吩并[2,3-D]嘧啶 在 盐酸 、 一水合肼 作用下， 以 1,4-二氧六环 为溶剂， 反应 12.0h， 生成 3H-cyclohepta(b)thieno[2,3-d]pyrimido[3,4-a]-1,2,4-triazole
  参考文献：
  名称：

  Studies with Polyfunctionality Substituted Heterocycles: Novel Syntheses of Thienopyrimido-1,2,4-triazoles

  摘要：

  Several 3-substituted-(un)-cyclohepta(b)thieno[2,3-d]pyrimido[3,4-a]-1,2,4-triazoles 10, 11, 12, 13, and 14 were prepared by reaction of an appropriate substituted 2-amino-3-cyanothiophene 1 with aliphatic acids or benzoyl chloride. Also the fusion of 1 with urea, thiourea to give the corresponding 2-oxo or thioxo-4-aminopyrimidine derivatives 6a, b and other reactions of compound 1 are reported.

  DOI：

  10.1080/10426500210219

文献信息

• Studies with Polyfunctionality Substituted Heterocycles: Novel Syntheses of Thienopyrimido-1,2,4-triazoles
  作者：A. B. A. El-Gazzar、M. I. Hegab、S. A. Swelam、A. S. Aly

  DOI：10.1080/10426500210219

  日期：2002.1.1

  Several 3-substituted-(un)-cyclohepta(b)thieno[2,3-d]pyrimido[3,4-a]-1,2,4-triazoles 10, 11, 12, 13, and 14 were prepared by reaction of an appropriate substituted 2-amino-3-cyanothiophene 1 with aliphatic acids or benzoyl chloride. Also the fusion of 1 with urea, thiourea to give the corresponding 2-oxo or thioxo-4-aminopyrimidine derivatives 6a, b and other reactions of compound 1 are reported.