3-mercapto-6-cyano-7-(2',4'-dichlorophenyl)-1,2,4-triazolo[4,3-a]pyrimidin-5(1H)-one

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 二嗪类
• 英文名称: 3-mercapto-6-cyano-7-(2',4'-dichlorophenyl)-1,2,4-triazolo[4,3-a]pyrimidin-5(1H)-one
• 英文别名: 7-(2,4-Dichlorophenyl)-5-oxo-3-thioxo-1,2-dihydro-[1,2,4]triazolo[4,3-a]pyrimidine-6-carbonitrile；7-(2,4-dichlorophenyl)-5-oxo-3-sulfanylidene-1,2-dihydro-[1,2,4]triazolo[4,3-a]pyrimidine-6-carbonitrile
• 化学式: C₁₂H₅Cl₂N₅OS
• 分子量: 338.177
• InChiKey: RQTZOLKISVLEHZ-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.3
• 重原子数：
  21
• 可旋转键数：
  1
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  113
• 氢给体数：
  2
• 氢受体数：
  4

反应信息

• 作为产物：
  描述：

  2,4-二氯苯甲醛 在 氢氧化钾 、 sodium ethanolate 、 一水合肼 作用下， 以 乙醇 、 水 、 异丙醇 为溶剂， 反应 14.0h， 生成 3-mercapto-6-cyano-7-(2',4'-dichlorophenyl)-1,2,4-triazolo[4,3-a]pyrimidin-5(1H)-one
  参考文献：
  名称：

  FUSED CYANOPYRIMIDINES: PART II SYNTHESIS AND REACTIONS OF FUSED CYANOPYRIMIDINE DERIVATIVES AS AFFECTING ENZYMATIC AGENTS

  摘要：

  Some new fused heterobicyclic systems, such as thiazolo[3, 2-a]-pyrimidin-5-one (3), 2, 3-tetrahydrothiazolo[3, 2-a]pyrimidin-5-one (5), 2, 4-tetrahydrothiazino[3, 2-a]pyrimidin-3 (6), 3-dihydrothiazino[3, 2-a]pyrimidin-2, 4, 6-trione (7), 3-arylidenethiazino[3, 2-a]pyrimidin-2, 4, (8) and/or the related nitrogen compounds, such as 2, 3-tetrahydroimidazolo[3, 2-a]-pyrimidin-5-one (9), 1-aryl-2, 3-tetrahydroimidazolo[3, 2-a]pyrimidin-5-one (11), quinazolino[3, 2-a]pyrimidin-6, 8-dione (12) and 3-mercapto-1, 2, 4-triazolo[4, 3-a]pyrimidin-5-one (14) have been synthesized by the interaction of 2-mercapto-4-arylidene-5-cyanopyrimidin-6(1H)one (1) with alpha, beta-bifunctional nitrogen, oxygen and/or sulfur compounds. The structures have been characterized by elemental analyses, IR, UV, H-1 NMR and mass spectral data. Some newly prepared compounds revealed a moderate effect on the activity of cellobiase produced by Aspergillus nidulans.

  DOI：

  10.1080/10426509608046379

文献信息

• FUSED CYANOPYRIMIDINES: PART II SYNTHESIS AND REACTIONS OF FUSED CYANOPYRIMIDINE DERIVATIVES AS AFFECTING ENZYMATIC AGENTS
  作者：S. A. Abdel-aziz、H. A. Allimony、H. M. El-shaaer、Usama F. Ali、R. M. Abdel-rahman

  DOI：10.1080/10426509608046379

  日期：1996.6.1

  Some new fused heterobicyclic systems, such as thiazolo[3, 2-a]-pyrimidin-5-one (3), 2, 3-tetrahydrothiazolo[3, 2-a]pyrimidin-5-one (5), 2, 4-tetrahydrothiazino[3, 2-a]pyrimidin-3 (6), 3-dihydrothiazino[3, 2-a]pyrimidin-2, 4, 6-trione (7), 3-arylidenethiazino[3, 2-a]pyrimidin-2, 4, (8) and/or the related nitrogen compounds, such as 2, 3-tetrahydroimidazolo[3, 2-a]-pyrimidin-5-one (9), 1-aryl-2, 3-tetrahydroimidazolo[3, 2-a]pyrimidin-5-one (11), quinazolino[3, 2-a]pyrimidin-6, 8-dione (12) and 3-mercapto-1, 2, 4-triazolo[4, 3-a]pyrimidin-5-one (14) have been synthesized by the interaction of 2-mercapto-4-arylidene-5-cyanopyrimidin-6(1H)one (1) with alpha, beta-bifunctional nitrogen, oxygen and/or sulfur compounds. The structures have been characterized by elemental analyses, IR, UV, H-1 NMR and mass spectral data. Some newly prepared compounds revealed a moderate effect on the activity of cellobiase produced by Aspergillus nidulans.