6-(2,6-Difluoro-benzyl)-4-phenyl-3-thioxo-3,4-dihydro-2H-[1,2,4]triazin-5-one | 867060-65-9

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 三嗪类
• 英文名称: 6-(2,6-Difluoro-benzyl)-4-phenyl-3-thioxo-3,4-dihydro-2H-[1,2,4]triazin-5-one
• CAS: 867060-65-9
• 化学式: C₁₆H₁₁F₂N₃OS
• 分子量: 331.346
• InChiKey: LBEKIFZWJWBAKQ-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.16
• 重原子数：
  23.0
• 可旋转键数：
  3.0
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.06
• 拓扑面积：
  50.68
• 氢给体数：
  1.0
• 氢受体数：
  4.0

反应信息

• 作为反应物：
  描述：

  6-(2,6-Difluoro-benzyl)-4-phenyl-3-thioxo-3,4-dihydro-2H-[1,2,4]triazin-5-one 在 氢氧化钾 作用下， 以 甲醇 为溶剂， 反应 0.5h， 以86%的产率得到4-phenyl-6-(2,6-difluorobenzyl)-2H-(1,2,4)triazin-3,5-dione
  参考文献：
  名称：

  Synthesis of aryl-1,2,4-triazine-3,5-diones as antagonists of the gonadotropin-releasing hormone receptor

  摘要：

  Several efficient synthetic routes for 2-, 4-, and 6-aryl-1,2,4-triazine-3,5-diones were developed. Derivatives were synthesized and studied as gonadotropin-releasing hormone antagonists in an effort to understand structure-activity relationships of the monocyclic compounds. (c) 2005 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2005.06.057
• 作为产物：
  描述：

  N-苯基硫代甲酰胺 在 盐酸 、 肼 作用下， 反应 16.0h， 生成 6-(2,6-Difluoro-benzyl)-4-phenyl-3-thioxo-3,4-dihydro-2H-[1,2,4]triazin-5-one
  参考文献：
  名称：

  Synthesis of aryl-1,2,4-triazine-3,5-diones as antagonists of the gonadotropin-releasing hormone receptor

  摘要：

  Several efficient synthetic routes for 2-, 4-, and 6-aryl-1,2,4-triazine-3,5-diones were developed. Derivatives were synthesized and studied as gonadotropin-releasing hormone antagonists in an effort to understand structure-activity relationships of the monocyclic compounds. (c) 2005 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2005.06.057