2-(3-chlorophenyl)-5-methyl-1,2,4-triazolidine-3-thione | 483340-85-8

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 英文名称: 2-(3-chlorophenyl)-5-methyl-1,2,4-triazolidine-3-thione
• CAS: 483340-85-8
• 化学式: C₉H₁₀ClN₃S
• 分子量: 227.718
• InChiKey: YKAVRHRAAGJSFR-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.4
• 重原子数：
  14
• 可旋转键数：
  1
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.22
• 拓扑面积：
  59.4
• 氢给体数：
  2
• 氢受体数：
  2

反应信息

• 作为反应物：
  描述：

  2-(3-chlorophenyl)-5-methyl-1,2,4-triazolidine-3-thione 在 双氧水 、 sodium hydride 作用下， 以 水 、 丙酮 、 乙腈 为溶剂， 反应 2.0h， 生成 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：

  potassium thioacyanate 、 乙醛 、 间氯苯肼 以 溶剂黄146 为溶剂， 反应 5.5h， 以55.5%的产率得到2-(3-chlorophenyl)-5-methyl-1,2,4-triazolidine-3-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

文献信息

• 1,2,4-Triazole Derivatives Inhibiting the Human Immunodeficiency Virus Type 1 (HIV-1) in vitro
  作者：Irene M. Lagoja、Christophe Pannecouque、Laura Musumeci、Matheus Froeyen、Arthur Van Aerschot、Jan Balzarini、Piet Herdewijn、Erik De Clercq

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

  日期：2002.7

  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.