3-(1H-1,2,4-triazol-1-yl)butanol | 1204600-21-4

• 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-(1H-1,2,4-triazol-1-yl)butanol
• 英文别名: 3-(1,2,4-Triazol-1-yl)butan-1-ol；3-(1,2,4-triazol-1-yl)butan-1-ol
• CAS: 1204600-21-4
• 化学式: C₆H₁₁N₃O
• 分子量: 141.173
• InChiKey: VILNNYDHLIJJBC-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  0
• 重原子数：
  10
• 可旋转键数：
  3
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.67
• 拓扑面积：
  50.9
• 氢给体数：
  1
• 氢受体数：
  3

反应信息

• 作为反应物：
  描述：

  3-(1H-1,2,4-triazol-1-yl)butanol 、 2,4-二氯苯甲酰氯 在 4-二甲氨基吡啶 、 三乙胺 作用下， 以 二氯甲烷 为溶剂， 以86%的产率得到3-(1H-1,2,4-triazol-1-yl)butyl 2,4-dichlorobenzoate
  参考文献：
  名称：

  Organocatalytic synthesis and sterol 14α-demethylase binding interactions of enantioriched 3-(1H-1,2,4-triazol-1-yl)butyl benzoates

  摘要：

  1H-1,2,4-Triazole reacted with 2-butenal in the presence of diaryl prolinol silyl ether 3 and benzonic acid to give 3-(1H-1,2,4-triazol-1-yl) butanal 4, which was subsequently reduced and then treated with various acyl chloride to generate enantioriched 3-(1H-1,2,4-triazol-1-yl) butyl benzoates 6. Some of triazoles 6 exhibited strong binding interactions with the cytochrome P450-dependent sterol 14 alpha-demethylase (CYP51). For example, compound (R)-6f showed the best binding activity with K-d 0.3381 mu M. (C) 2009 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2009.03.028
• 作为产物：
  描述：

  3-(1H-1,2,4-triazol-1-yl)butanal 在 sodium tetrahydroborate 作用下， 以 甲醇 、 甲苯 为溶剂， 反应 1.0h， 生成 3-(1H-1,2,4-triazol-1-yl)butanol
  参考文献：
  名称：

  Organocatalytic synthesis and sterol 14α-demethylase binding interactions of enantioriched 3-(1H-1,2,4-triazol-1-yl)butyl benzoates

  摘要：

  1H-1,2,4-Triazole reacted with 2-butenal in the presence of diaryl prolinol silyl ether 3 and benzonic acid to give 3-(1H-1,2,4-triazol-1-yl) butanal 4, which was subsequently reduced and then treated with various acyl chloride to generate enantioriched 3-(1H-1,2,4-triazol-1-yl) butyl benzoates 6. Some of triazoles 6 exhibited strong binding interactions with the cytochrome P450-dependent sterol 14 alpha-demethylase (CYP51). For example, compound (R)-6f showed the best binding activity with K-d 0.3381 mu M. (C) 2009 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2009.03.028