3-Benzylmercapto-4-amino-5-phenyl-1,2,4-triazol | 98307-63-2

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 唑类
• 英文名称: 3-Benzylmercapto-4-amino-5-phenyl-1,2,4-triazol
• 英文别名: 3-benzylsulfanyl-5-phenyl-[1,2,4]triazol-4-ylamine；3-(benzylsulfanyl)-5-phenyl-4H-1,2,4-triazol-4-amine；3-benzylsulfanyl-5-phenyl-1,2,4-triazol-4-amine
• CAS: 98307-63-2
• 化学式: C₁₅H₁₄N₄S
• 分子量: 282.369
• InChiKey: NFRHVINEGSCHNY-UHFFFAOYSA-N

物化性质

• 熔点：
  199-200 °C(Solv: toluene (108-88-3))
• 沸点：
  520.0±43.0 °C(Predicted)
• 密度：
  1.28±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  3.2
• 重原子数：
  20
• 可旋转键数：
  4
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.07
• 拓扑面积：
  82
• 氢给体数：
  1
• 氢受体数：
  4

反应信息

• 作为产物：
  描述：

  苯甲酰肼 在 potassium hydroxide 作用下， 以 乙醇 、 水 为溶剂， 反应 24.17h， 生成 3-Benzylmercapto-4-amino-5-phenyl-1,2,4-triazol
  参考文献：
  名称：

  Combinatorial approach: identification of potential antifungals from triazole minilibraries

  摘要：

  Employing basic principles of solution phase combinatorial chemistry, a solution phase combinatorial synthesis and screening of mini libraries of 1,2,4-triazole derivatives has been carried out. 6 x 6 indexed mini libraries were synthesized comprising of 36 compounds. The libraries were analyzed by liquid chromatography-mass spectrometry-mass spectrometry (LC-MS-MS) analysis. All the synthesized mini libraries were screened for antifungal activity and by deconvolution methodology leads for every fungi used for study were identified. The leads were synthesized individually and screened for activity. The antifungal activity of individually synthesized leads was improved as anticipated, in comparison with that of any of the mini libraries.

  DOI：

  10.1007/s00044-009-9283-8

文献信息

• Combinatorial approach: identification of potential antifungals from triazole minilibraries
  作者：Manish Sudesh Bhatia、Bandu Eknath Zarekar、Prafulla Balkrishna Choudhari、Kundan Bhanudas Ingale、Neela Manish Bhatia

  DOI：10.1007/s00044-009-9283-8

  日期：2011.1

  Employing basic principles of solution phase combinatorial chemistry, a solution phase combinatorial synthesis and screening of mini libraries of 1,2,4-triazole derivatives has been carried out. 6 x 6 indexed mini libraries were synthesized comprising of 36 compounds. The libraries were analyzed by liquid chromatography-mass spectrometry-mass spectrometry (LC-MS-MS) analysis. All the synthesized mini libraries were screened for antifungal activity and by deconvolution methodology leads for every fungi used for study were identified. The leads were synthesized individually and screened for activity. The antifungal activity of individually synthesized leads was improved as anticipated, in comparison with that of any of the mini libraries.