1-(3-chlorophenyl)-4,5-dihydro-3-methyl-1H-1,2,4-triazole-5-thione | 483340-88-1

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 唑类
• 英文名称: 1-(3-chlorophenyl)-4,5-dihydro-3-methyl-1H-1,2,4-triazole-5-thione
• 英文别名: 2-(3-chlorophenyl)-5-methyl-1H-1,2,4-triazole-3-thione
• CAS: 483340-88-1
• 化学式: C₉H₈ClN₃S
• 分子量: 225.702
• InChiKey: AVNWPVVZWGOLNY-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.89
• 重原子数：
  14.0
• 可旋转键数：
  1.0
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.11
• 拓扑面积：
  33.61
• 氢给体数：
  1.0
• 氢受体数：
  3.0

反应信息

• 作为反应物：
  描述：

  间氯氯苄 、 1-(3-chlorophenyl)-4,5-dihydro-3-methyl-1H-1,2,4-triazole-5-thione 在 sodium hydride 作用下， 以 水 、 乙腈 为溶剂， 反应 1.0h， 以62.6%的产率得到1-(3-chlorophenyl)-5-{[(3-chlorophenyl)methyl]sulfanyl}-3-methyl-1H-1,2,4-triazole
  参考文献：
  名称：

  1,2,4-Triazole Derivatives Inhibiting the Human Immunodeficiency Virus Type 1 (HIV-1) in vitro

  摘要：

  A novel series of selective 1,2,4-triazole nonnucleoside reverse transcriptase inhibitors (NNRTIs) is described. In MT-4 cells compound, U inhibited human immunodeficiency virus type I (HIV-1) induced cytopathology at an IC50 of 9.98 muM with a selectivity index of 18.6. The hypothetical docking model of RUM derived from X-ray crystallographic structure of capravirine complex with HIV-1 RT links the activity profile to the H-bonding network.

  DOI：

  10.1002/1522-2675(200207)85:7<1883::aid-hlca1883>3.0.co;2-r
• 作为产物：
  描述：

  2-(3-chlorophenyl)-5-methyl-1,2,4-triazolidine-3-thione 在 双氧水 作用下， 以 丙酮 为溶剂， 反应 1.0h， 以80%的产率得到1-(3-chlorophenyl)-4,5-dihydro-3-methyl-1H-1,2,4-triazole-5-thione
  参考文献：
  名称：

  1,2,4-Triazole Derivatives Inhibiting the Human Immunodeficiency Virus Type 1 (HIV-1) in vitro

  摘要：

  A novel series of selective 1,2,4-triazole nonnucleoside reverse transcriptase inhibitors (NNRTIs) is described. In MT-4 cells compound, U inhibited human immunodeficiency virus type I (HIV-1) induced cytopathology at an IC50 of 9.98 muM with a selectivity index of 18.6. The hypothetical docking model of RUM derived from X-ray crystallographic structure of capravirine complex with HIV-1 RT links the activity profile to the H-bonding network.

  DOI：

  10.1002/1522-2675(200207)85:7<1883::aid-hlca1883>3.0.co;2-r