9-acetyl-12a-phenyl-5,10,11,12a-tetrahydro-6H,9H-imidazo[2',1':3,4][1,2,4]triazolo[1,5-c]quinazoline-6-thione | 953084-02-1

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 二氮杂萘
• 英文名称: 9-acetyl-12a-phenyl-5,10,11,12a-tetrahydro-6H,9H-imidazo[2',1':3,4][1,2,4]triazolo[1,5-c]quinazoline-6-thione
• CAS: 953084-02-1
• 化学式: C₁₉H₁₇N₅OS
• 分子量: 363.443
• InChiKey: RVGICKANELTQIW-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.35
• 重原子数：
  26.0
• 可旋转键数：
  1.0
• 环数：
  5.0
• sp3杂化的碳原子比例：
  0.21
• 拓扑面积：
  51.18
• 氢给体数：
  1.0
• 氢受体数：
  4.0

反应信息

• 作为产物：
  描述：

  12a-phenyl-5,10,11,12a-tetrahydro-6H,9H-imidazo[2',1':3,4][1,2,4]triazolo[1,5-c]quinazoline-6-thione 、 乙酰氯 在 吡啶 作用下， 反应 12.0h， 以41%的产率得到9-acetyl-12a-phenyl-5,10,11,12a-tetrahydro-6H,9H-imidazo[2',1':3,4][1,2,4]triazolo[1,5-c]quinazoline-6-thione
  参考文献：
  名称：

  Synthesis of N-Imidazolidin-2-ylidenehydrazones and Their Transformation into 5,10,11,12a-Tetrahydro-6H,9H-imidazo[2’,1’:3,4][1,2,4]triazolo[1,5-c]quinazoline-6-thiones

  摘要：

  The reaction of 2-chloro-4,5-dihydroimidazole (1) with 2-aminoacetophenone hydrazones (2a-b) afforded 1,2,3,5-tetrahydroimidazo[2,1-b]quinazolines (3a-b) in contrast to the analogues reaction of 1 with 2-aminobenzophenone hydrazones (4a-e), which led to the formation of corresponding N-imidazolidin-2-ylidenehydrazones (5a-e). Compounds (5a-d) were further treated with carbon disulfide to give 5,10,11,12a-tetrahydro-6H,9H-imidazo[2',1':3,4][1,2,4]triazolo[1,5-c]quinazoline-6-thiones (6a-d). The structures of all new compounds obtained were established by elemental analyses and spectroscopic data (IR, NMR) as well as X-ray crystallographic analyses of 5a and 6a.

  DOI：

  10.3987/com-07-10995