2,4-dihydro-4-[4-(tert-butyl)phenyl]-5-benzyl-3H-1,2,4-triazol-3-one | 1451144-76-5

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 唑类
• 英文名称: 2,4-dihydro-4-[4-(tert-butyl)phenyl]-5-benzyl-3H-1,2,4-triazol-3-one
• 英文别名: 3-benzyl-4-(4-tert-butylphenyl)-1H-1,2,4-triazol-5-one
• CAS: 1451144-76-5
• 化学式: C₁₉H₂₁N₃O
• 分子量: 307.395
• InChiKey: OWHPSYDTOBRJCV-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.2
• 重原子数：
  23
• 可旋转键数：
  4
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.26
• 拓扑面积：
  44.7
• 氢给体数：
  1
• 氢受体数：
  2

反应信息

• 作为反应物：
  描述：

  2,4-dihydro-4-[4-(tert-butyl)phenyl]-5-benzyl-3H-1,2,4-triazol-3-one 、 乙酸酐 以 乙醇 为溶剂， 反应 0.17h， 以95%的产率得到2-acetyl-2,4-dihydro-4-[4-(tert-butyl)phenyl]-5-benzyl-3H-1,2,4-triazol-3-one
  参考文献：
  名称：

  Rapid and Efficient Microwave-Assisted Synthesis of Some New Triazol-3-one Derivatives

  摘要：

  A growing body of literature has shown the effectiveness of using microwaves in chemical reactions. The aim of this study is to demonstrate a rapid and highly efficient synthesis of some new triazol‐3‐ones via microwave heating using a monomode microwave. Compared with the thermal process, the microwave heating induces a dramatic reduction of the reaction time and improvement of the yields. In this study, rapid N‐benzylation and N‐acetylation of triazol‐3‐ones were achieved by microwave irradiation method for the first time. The newly synthesized compounds showed moderate antimicrobial activity against the standard bacterial and fungal organisms tested.

  DOI：

  10.1002/jhet.946
• 作为产物：
  描述：

  4-叔丁基苯胺 、 Ethoxycarbonylhydrazono-phenylessigsaeure-ethylester 以 乙醇 为溶剂， 反应 0.07h， 以80%的产率得到2,4-dihydro-4-[4-(tert-butyl)phenyl]-5-benzyl-3H-1,2,4-triazol-3-one
  参考文献：
  名称：

  Rapid and Efficient Microwave-Assisted Synthesis of Some New Triazol-3-one Derivatives

  摘要：

  A growing body of literature has shown the effectiveness of using microwaves in chemical reactions. The aim of this study is to demonstrate a rapid and highly efficient synthesis of some new triazol‐3‐ones via microwave heating using a monomode microwave. Compared with the thermal process, the microwave heating induces a dramatic reduction of the reaction time and improvement of the yields. In this study, rapid N‐benzylation and N‐acetylation of triazol‐3‐ones were achieved by microwave irradiation method for the first time. The newly synthesized compounds showed moderate antimicrobial activity against the standard bacterial and fungal organisms tested.

  DOI：

  10.1002/jhet.946