3-sulfanylidene-6-(2,3,5-trichlorophenyl)-2H-1,2,4-triazin-5-one | 597559-64-3

• 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: 3-sulfanylidene-6-(2,3,5-trichlorophenyl)-2H-1,2,4-triazin-5-one
• CAS: 597559-64-3
• 化学式: C₉H₄Cl₃N₃OS
• 分子量: 308.575
• InChiKey: KGMKTYNIRUAAEA-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.2
• 重原子数：
  17
• 可旋转键数：
  1
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  85.6
• 氢给体数：
  2
• 氢受体数：
  3

反应信息

• 作为反应物：
  描述：

  3-sulfanylidene-6-(2,3,5-trichlorophenyl)-2H-1,2,4-triazin-5-one 在 sodium hydroxide 、 双氧水 、 盐酸 作用下， 以 乙醇 为溶剂， 以75%的产率得到6-(2,3,5-trichlorophenyl)-4H-1,2,4-triazin-5-one
  参考文献：
  名称：

  Novel syntheses of the amino-1,2,4-triazine GW356194: identification of a synthesis amenable to scale up

  摘要：

  New syntheses of the amino-1,2,4-triazine, GW356194 have been developed to improve on existing methodology. The use of different amidrazones in cyclisations with alpha-keto and alpha-amido carbonyl compounds as the key step for the synthesis of the 1,2,4-triazine core was evaluated and the results are presented here. (C) 2003 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/s0040-4039(03)01359-5
• 作为产物：
  描述：

  氨基硫脲 、 2-oxo-2-(2,3,5-trichlorophenyl)acetamide 在 sodium hydroxide 作用下， 以91%的产率得到3-sulfanylidene-6-(2,3,5-trichlorophenyl)-2H-1,2,4-triazin-5-one
  参考文献：
  名称：

  Novel syntheses of the amino-1,2,4-triazine GW356194: identification of a synthesis amenable to scale up

  摘要：

  New syntheses of the amino-1,2,4-triazine, GW356194 have been developed to improve on existing methodology. The use of different amidrazones in cyclisations with alpha-keto and alpha-amido carbonyl compounds as the key step for the synthesis of the 1,2,4-triazine core was evaluated and the results are presented here. (C) 2003 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/s0040-4039(03)01359-5