2-Methylmercapto-1,2,4-triazolo<1,5-a>pyrimidine | 56347-08-1

• 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: 2-Methylmercapto-1,2,4-triazolo<1,5-a>pyrimidine
• 英文别名: 2-Methylthio-s-triazolo<1,5-a>pyrimidin；2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidine；2-Methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidine
• CAS: 56347-08-1
• 化学式: C₆H₆N₄S
• 分子量: 166.206
• InChiKey: MITQICHTFLJCIP-UHFFFAOYSA-N

物化性质

• 熔点：
  147-149 °C(Solv: ethanol (64-17-5))
• 密度：
  1.50±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  0.9
• 重原子数：
  11
• 可旋转键数：
  1
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.17
• 拓扑面积：
  68.4
• 氢给体数：
  0
• 氢受体数：
  4

反应信息

• 作为反应物：
  描述：

  2-Methylmercapto-1,2,4-triazolo<1,5-a>pyrimidine 、 间苯二酚 在 三氟化硼乙醚 作用下， 以 甲醇 为溶剂， 反应 120.0h， 以65%的产率得到8-hydroxy-2-methylthio-5,11-dihydro-4H-5,11-methanobenzo[g][1,2,4]triazolo[3,2-d][1,3,5]oxadiazocine
  参考文献：
  名称：

  Theoretical estimation of the possibility of formation of oxadiazocines in the nucleophilic addition of resorcinol to pyrimidines and synthesis of new azoloannelated benzooxadiazocines

  摘要：

  A method was proposed for estimating the possibility of cyclization of adducts of resorcinol with pyrimidines to form oxadiazocines based on the conformational criterion and analysis of charges on the C(5) atom of the pyrimidine ring and on the H atom of the hydroxy group of the resulting adducts. A series of new derivatives of 4,5-dihydro-11H-5,11-methanobenzo[g]azolo[1,3,5]oxadiazocines were synthesized.

  DOI：

  10.1007/bf02496411
• 作为产物：
  描述：

  3-氨基-5-甲硫基-1H-1,2,4-三唑 、 (E)-3-ethoxyacrylaldehyde 以76%的产率得到
  参考文献：
  名称：

  KUENSTLINGER, M.;BREITMAIER, E., SYNTHESIS, BRD, 1983, N 1, 44-47

  摘要：

  DOI：

文献信息

• Kuenstlinger, M.; Breitmaier, E., Synthesis, 1983, # 1, p. 44 - 47
  作者：Kuenstlinger, M.、Breitmaier, E.

  DOI：——

  日期：——
• Theoretical estimation of the possibility of formation of oxadiazocines in the nucleophilic addition of resorcinol to pyrimidines and synthesis of new azoloannelated benzooxadiazocines
  作者：E. V. Bartashevich、P. V. Plekhanov、G. L. Rusinov、V. A. Potemkin、A. V. Belik、O. N. Chupakhin

  DOI：10.1007/bf02496411

  日期：1999.8

  A method was proposed for estimating the possibility of cyclization of adducts of resorcinol with pyrimidines to form oxadiazocines based on the conformational criterion and analysis of charges on the C(5) atom of the pyrimidine ring and on the H atom of the hydroxy group of the resulting adducts. A series of new derivatives of 4,5-dihydro-11H-5,11-methanobenzo[g]azolo[1,3,5]oxadiazocines were synthesized.
• KUENSTLINGER, M.;BREITMAIER, E., SYNTHESIS, BRD, 1983, N 1, 44-47
  作者：KUENSTLINGER, M.、BREITMAIER, E.

  DOI：——

  日期：——