3-methylsulfanyl-6-(2,3,5-trichlorophenyl)-4H-1,2,4-triazin-5-one | 597559-60-9

• 分子结构分类: 有机化合物 - 有机硫化合物 - 硫醚类
• 英文名称: 3-methylsulfanyl-6-(2,3,5-trichlorophenyl)-4H-1,2,4-triazin-5-one
• CAS: 597559-60-9
• 化学式: C₁₀H₆Cl₃N₃OS
• 分子量: 322.602
• InChiKey: GDNQOXSCJXYAPX-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.8
• 重原子数：
  18
• 可旋转键数：
  2
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.1
• 拓扑面积：
  79.1
• 氢给体数：
  1
• 氢受体数：
  4

反应信息

• 作为反应物：
  描述：

  3-methylsulfanyl-6-(2,3,5-trichlorophenyl)-4H-1,2,4-triazin-5-one 在 草酰氯 、 氨 作用下， 以 1,4-二氧六环 、 异丙醇 为溶剂， 以91%的产率得到3-Methylsulfanyl-6-(2,3,5-trichlorophenyl)-1,2,4-triazin-5-amine
  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：

  1-Pyrrolidin-1-yl-2-(2,3,5-trichlorophenyl)ethane-1,2-dione 在 sodium hydroxide 作用下， 以 乙醇 为溶剂， 生成 3-methylsulfanyl-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