2-morpholin-4-ylmethyl-4,5-diphenyl-2,4-dihydro-[1,2,4]triazole-3-thione | 56807-58-0

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 唑类
• 英文名称: 2-morpholin-4-ylmethyl-4,5-diphenyl-2,4-dihydro-[1,2,4]triazole-3-thione
• 英文别名: 2-(morpholin-4-ylmethyl)-4,5-diphenyl-2,4-dihydro-3H-1,2,4-triazole-3-thione；2-(morpholin-4-ylmethyl)-4,5-diphenyl-1,2,4-triazole-3-thione
• CAS: 56807-58-0
• 化学式: C₁₉H₂₀N₄OS
• 分子量: 352.46
• InChiKey: MUAHUPOLCKKITO-UHFFFAOYSA-N

物化性质

• 熔点：
  190 °C(Solv: ethanol (64-17-5))
• 沸点：
  471.4±55.0 °C(Predicted)
• 密度：
  1.27±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  3.1
• 重原子数：
  25
• 可旋转键数：
  4
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.26
• 拓扑面积：
  63.4
• 氢给体数：
  0
• 氢受体数：
  4

反应信息

• 作为反应物：
  描述：

  2-morpholin-4-ylmethyl-4,5-diphenyl-2,4-dihydro-[1,2,4]triazole-3-thione 、 N-苯基苯羰基亚肼酰氯 在 sodium ethanolate 作用下， 以 乙醇 为溶剂， 反应 12.0h， 生成 Thiobenzoic acid N'-(4,5-diphenyl-4H-[1,2,4]triazol-3-yl)-N'-phenyl-hydrazide
  参考文献：
  名称：

  Tautomerism and Reactions of 1H-1,2,4-Triazole-5-thiones with Hydrazonoyl Halides

  摘要：

  The acid dissociation constants (K-a) of a series of 3,4-diaryl-1H-1,2,4-triazole-5-thiones (1) were determined and were found to correlated Linearly with Hammett substituent constants; log K-a = 1.06 sigma(x) - 11.01. Such a result indicates that 1 exists essentially in one tautomeric form namely the thione form. Reactions of 1 with hydrazonoyl chlorides 2 gave the thiohydrazides 5. Similar reaction of 3-phenyl-1H(4H)-1,2,4-triazole-5-thione 1g with 2a gave the thiohydrazide 5h which was converted into 1,3,5-triphenyl-1,2,4-triazolo[3,4-c]-1,2,4-triazole (9). The latter was also prepared from 3-phenyl-5-methylthio-4H-1,2,4-triazole (6) and 2a. The mechanism of the reaction of 1 with 2 is discussed.

  DOI：

  10.1002/prac.19983400209
• 作为产物：
  描述：

  2-hydroxymethyl-4,5-diphenyl-1,2,4-triazole-3-thione 、 吗啉 以97%的产率得到
  参考文献：
  名称：

  XRIPAK S. M.; TSITSIKA M. M.; SMOLANKA I. V., XIMIYA GETEROTSIKL. SOEDIN. , 1975, HO 7, 1000-1002

  摘要：

  DOI：

文献信息

• SURENDRA NATH T. G.; SRINIVASAN V. R., INDIAN J. CHEM., 1977, B 15, HO 7, 603-606
  作者：SURENDRA NATH T. G.、 SRINIVASAN V. R.

  DOI：——

  日期：——