4-amino-5-phenyl-2-(3-propionitrile)-2,4-dihydro-1,2,4-triazole-3-thione | 350589-33-2

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 唑类
• 英文名称: 4-amino-5-phenyl-2-(3-propionitrile)-2,4-dihydro-1,2,4-triazole-3-thione
• 英文别名: 3-(4-Amino-3-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl)propanenitrile
• CAS: 350589-33-2
• 化学式: C₁₁H₁₁N₅S
• 分子量: 245.308
• InChiKey: VVPXBGIAJNDPNF-UHFFFAOYSA-N

物化性质

• 沸点：
  419.7±47.0 °C(Predicted)
• 密度：
  1.35±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  0.8
• 重原子数：
  17
• 可旋转键数：
  3
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.18
• 拓扑面积：
  101
• 氢给体数：
  1
• 氢受体数：
  4

反应信息

• 作为反应物：
  描述：

  4-amino-5-phenyl-2-(3-propionitrile)-2,4-dihydro-1,2,4-triazole-3-thione 在 硫酸 作用下， 反应 2.0h， 生成 3-(4-Amino-3-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl)propanamide
  参考文献：
  名称：

  1,2,4-Triazolo mercapto and aminonitriles as potent antifungal agents

  摘要：

  A series of 3-mercapto-1,2,4-triazoles mono or disubstituted at 2-, 3- or 4-positions were synthesized and evaluated as antifungal agents. Many of these derivatives exhibit high activity against Candida albicans and Candida tropicalis. (C) 2003 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/s0960-894x(03)00378-0
• 作为产物：
  描述：

  β-氯丙腈 、 4-氨基-5-苯基-4H-1,2,4-三唑-3-硫醇 在 potassium carbonate 作用下， 以 丙酮 为溶剂， 以78%的产率得到4-amino-5-phenyl-2-(3-propionitrile)-2,4-dihydro-1,2,4-triazole-3-thione
  参考文献：
  名称：

  Selective Alkylation of Aminomercapto-1,2,4-Triazoles: Synthesis of Aminonitriles And Mercaptonitriles

  摘要：

  2-or 3-cyanoalkyl-4-amino-5-aryl-1,2,4-triazoles were synthesized by condensing several 3-mercapto-4-amino-5-aryl- 1,2,4-triazoles with halonitriles Cl(CH2)(n)CN where n=1-3. These reactions afforded new compounds and the use of different bases aids in accomplishing eHclusive N or S alkvlation at 2 or 3 position of the triazoles,

  DOI：

  10.1080/10426500008082401

文献信息

• Selective Alkylation of Aminomercapto-1,2,4-Triazoles: Synthesis of Aminonitriles And Mercaptonitriles
  作者：A. Sauleau、J. Sauleau

  DOI：10.1080/10426500008082401

  日期：2000.1.1

  2-or 3-cyanoalkyl-4-amino-5-aryl-1,2,4-triazoles were synthesized by condensing several 3-mercapto-4-amino-5-aryl- 1,2,4-triazoles with halonitriles Cl(CH2)(n)CN where n=1-3. These reactions afforded new compounds and the use of different bases aids in accomplishing eHclusive N or S alkvlation at 2 or 3 position of the triazoles,
• 1,2,4-Triazolo mercapto and aminonitriles as potent antifungal agents
  作者：Xavier Collin、Armelle Sauleau、Joël Coulon

  DOI：10.1016/s0960-894x(03)00378-0

  日期：2003.8

  A series of 3-mercapto-1,2,4-triazoles mono or disubstituted at 2-, 3- or 4-positions were synthesized and evaluated as antifungal agents. Many of these derivatives exhibit high activity against Candida albicans and Candida tropicalis. (C) 2003 Elsevier Ltd. All rights reserved.