4-(4-amino-4,5-dihydro-5-thioxo-1H-1,2,4-triazol-3-yl)-1-(4-fluorophenyl)pyrrolidin-2-one | 1447497-77-9

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 吡咯烷类
• 英文名称: 4-(4-amino-4,5-dihydro-5-thioxo-1H-1,2,4-triazol-3-yl)-1-(4-fluorophenyl)pyrrolidin-2-one
• CAS: 1447497-77-9
• 化学式: C₁₂H₁₂FN₅OS
• 分子量: 293.325
• InChiKey: ZMNJARIOFAOBFF-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.31
• 重原子数：
  20.0
• 可旋转键数：
  2.0
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.25
• 拓扑面积：
  79.94
• 氢给体数：
  2.0
• 氢受体数：
  5.0

反应信息

• 作为反应物：
  描述：

  4-(4-amino-4,5-dihydro-5-thioxo-1H-1,2,4-triazol-3-yl)-1-(4-fluorophenyl)pyrrolidin-2-one 、 4-氯苯甲醛 在 盐酸 作用下， 以 乙醇 、 水 为溶剂， 反应 8.0h， 以86%的产率得到4-[4-[[(4-chlorophenyl)methylidene]amino]-5-thioxo-4,5-dihydro-1H-1,2,4-triazol-3-yl]-1-(4-fluoro-phenyl)pyrrolidin-2-one
  参考文献：
  名称：

  Synthesis and Characterization of 4-Substituted 1-(4-Halogenophenyl)pyrrolidin-2-ones with Azole and Azine Moieties

  摘要：

  4-Substituted 1-(4-fluoro- and 4-chlorophenyl)pyrrolidin-2-ones containing azole, oxadiazole, triazole, and triazine fragments have been synthesized, and the characterization of the obtained products is presented. The study compounds have been analyzed by elemental analysis, and the NMR, IR, MS techniques. The H-1/C-13 2D (HETCOR), APT (C-13) NMR methods, and molecular modeling (MM2) were used for structure elucidation in more complicated cases.

  DOI：

  10.3987/com-13-12703
• 作为产物：
  描述：

  1-(4-氟苯基)-4-肼基羰基-2-吡咯烷酮 在 potassium hydroxide 、 肼 作用下， 以 乙醇 、 异丙醇 为溶剂， 反应 8.0h， 生成 4-(4-amino-4,5-dihydro-5-thioxo-1H-1,2,4-triazol-3-yl)-1-(4-fluorophenyl)pyrrolidin-2-one
  参考文献：
  名称：

  Synthesis and Characterization of 4-Substituted 1-(4-Halogenophenyl)pyrrolidin-2-ones with Azole and Azine Moieties

  摘要：

  4-Substituted 1-(4-fluoro- and 4-chlorophenyl)pyrrolidin-2-ones containing azole, oxadiazole, triazole, and triazine fragments have been synthesized, and the characterization of the obtained products is presented. The study compounds have been analyzed by elemental analysis, and the NMR, IR, MS techniques. The H-1/C-13 2D (HETCOR), APT (C-13) NMR methods, and molecular modeling (MM2) were used for structure elucidation in more complicated cases.

  DOI：

  10.3987/com-13-12703