5-苯基-3-(2,4-二甲苯基)-1H-1,2,4-三唑 | 85303-90-8

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 唑类
• 中文名称: 5-苯基-3-(2,4-二甲苯基)-1H-1,2,4-三唑
• 英文名称: 5-Phenyl-3-(2,4-xylyl)-s-triazole
• 英文别名: 5-(2,4-dimethylphenyl)-3-phenyl-1H-1,2,4-triazole
• CAS: 85303-90-8
• 化学式: C₁₆H₁₅N₃
• 分子量: 249.315
• InChiKey: LXVXIEDVPDPIGJ-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4
• 重原子数：
  19
• 可旋转键数：
  2
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.12
• 拓扑面积：
  41.6
• 氢给体数：
  1
• 氢受体数：
  2

反应信息

• 作为产物：
  描述：

  2,4-二甲基苯甲酰氯 在 盐酸 、 三乙胺 作用下， 以 二氯甲烷 为溶剂， 反应 5.67h， 生成 5-苯基-3-(2,4-二甲苯基)-1H-1,2,4-三唑
  参考文献：
  名称：

  A new class of nonhormonal pregnancy-terminating agents. Synthesis and contragestational activity of 3,5-diaryl-s-triazoles

  摘要：

  A series of 3,5-diaryl-s-triazoles were synthesized and evaluated as postimplantation contragestational agents. The introduction of various substituents (e.g., an o-alkyl chain on one phenyl and a m-alkoxy group on the other) was found to increase the potency. Several compounds with very high pregnancy-terminating activity in both hamsters and rats were obtained. One of these, 3-(2-ethylphenyl)-5-(3-methoxyphenyl)-s-triazole, DL 111 (36), was selected for detailed evaluation in various animal species. A synthetic scheme for the preparation of these compounds and preliminary structure-activity relationships are presented.

  DOI：

  10.1021/jm00362a018

文献信息

• OMODEI-SALE, A.;CONSONNI, P.;GALLIANI, G., J. MED. CHEM., 1983, 26, N 8, 1187-1192
  作者：OMODEI-SALE, A.、CONSONNI, P.、GALLIANI, G.

  DOI：——

  日期：——