3-(2,6-dichlorophenyl)-5-(2-methoxycarbonylbenzenesulfonyloxy)-1-methyl-1,2,4-triazole

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 英文名称: 3-(2,6-dichlorophenyl)-5-(2-methoxycarbonylbenzenesulfonyloxy)-1-methyl-1,2,4-triazole
• 英文别名: Methyl 2-[[5-(2,6-dichlorophenyl)-2-methyl-1,2,4-triazol-3-yl]oxysulfonyl]benzoate
• 化学式: C₁₇H₁₃Cl₂N₃O₅S
• 分子量: 442.279
• InChiKey: NDRTYYRDQWMPBH-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.2
• 重原子数：
  28
• 可旋转键数：
  6
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.12
• 拓扑面积：
  109
• 氢给体数：
  0
• 氢受体数：
  7

反应信息

• 作为产物：
  描述：

  5-(2,6-dichlorophenyl)-2-methyl-4H-1,2,4-triazol-3-one 、 2-(氯磺酰基)苯甲酸甲酯 在 三乙胺 作用下， 以 二氯甲烷 为溶剂， 以83%的产率得到3-(2,6-dichlorophenyl)-5-(2-methoxycarbonylbenzenesulfonyloxy)-1-methyl-1,2,4-triazole
  参考文献：
  名称：

  Study on the Alkylation and Sulfonylation of 3-Aryl-1-methyl-1,2,4-triazolin-5-ones

  摘要：

  The alkylation and sulfonylation of 3-aryl-1-methyl-1,2,4-triazolin-5-ones (1) were studied with various alkyl halides and sulfonyl chlorides. The alkylation of 1 with methyl iodide and ethyl bromide afforded N-alkylated products, however with methyl 2-bromopropionate afforded O-alkylated products predominantly. The sulfonylation by methanesulfonyl chloride afforded a mixture of N-sulfonylated and O-sulfonylated products, while the sulfonylation by p-toluenesulfonyl chloride afforded mainly O-sulfonylated products.

  DOI：

  10.1080/00397919408011319

文献信息

• Kim Hyoung Rae, Song Jong Hwan, Ryu Eung K., Synth. Commun, 24 (1994) N 21, S 3065-3071
  作者：Kim Hyoung Rae, Song Jong Hwan, Ryu Eung K.

  DOI：——

  日期：——
• Study on the Alkylation and Sulfonylation of 3-Aryl-1-methyl-1,2,4-triazolin-5-ones
  作者：Hyoung Rae Kim、Jong Hwan Song、Eung K. Ryu

  DOI：10.1080/00397919408011319

  日期：1994.11

  The alkylation and sulfonylation of 3-aryl-1-methyl-1,2,4-triazolin-5-ones (1) were studied with various alkyl halides and sulfonyl chlorides. The alkylation of 1 with methyl iodide and ethyl bromide afforded N-alkylated products, however with methyl 2-bromopropionate afforded O-alkylated products predominantly. The sulfonylation by methanesulfonyl chloride afforded a mixture of N-sulfonylated and O-sulfonylated products, while the sulfonylation by p-toluenesulfonyl chloride afforded mainly O-sulfonylated products.