5-[7-(diethylamino)-2-iminochromen-3-yl]-2-(2,3,4,5,6-pentafluorophenyl)-4H-1,2,4-triazol-3-one | 1220971-41-4

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 唑类
• 英文名称: 5-[7-(diethylamino)-2-iminochromen-3-yl]-2-(2,3,4,5,6-pentafluorophenyl)-4H-1,2,4-triazol-3-one
• CAS: 1220971-41-4
• 化学式: C₂₁H₁₆F₅N₅O₂
• 分子量: 465.382
• InChiKey: LZYSJLHLCICCAK-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.2
• 重原子数：
  33
• 可旋转键数：
  5
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.19
• 拓扑面积：
  81
• 氢给体数：
  2
• 氢受体数：
  10

反应信息

• 作为产物：
  描述：

  五氨基氟丙基氢氧吡啶 、 7-diethylamino-3-cyano-N-ethoxycarbonyl-2-iminocoumarin 以 甲醇 为溶剂， 反应 3.5h， 以43%的产率得到5-[7-(diethylamino)-2-iminochromen-3-yl]-2-(2,3,4,5,6-pentafluorophenyl)-4H-1,2,4-triazol-3-one
  参考文献：
  名称：

  Convenient Synthesis of a New Series of 3-Triazolonyl Iminocoumarins

  摘要：

  3-Cyano-7-diethylamino-N-ethoxycarbonyl-iminocoumarin reacted with different hydrazines as N-nucleophiles to afford, in one step, a new series of 2-N-substituted 3-triazolonyl-iminocoumarins in good yields. In two cases, N-unsubstituted derivatives were also obtained. The structures of all the products obtained were confirmed by infrared, 1H NMR, 13C NMR, and elemental analysis. The optical properties of three of these compounds in dichloromethane and ethanol were reported.

  DOI：

  10.1080/00397910903026681