2-(5,7-dimethyl-1,2,4-triazolo[1,5-a]pyrimidin-2-ylthio)cyclohexanone | 262859-22-3

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 三唑并嘧啶类
• 英文名称: 2-(5,7-dimethyl-1,2,4-triazolo[1,5-a]pyrimidin-2-ylthio)cyclohexanone
• 英文别名: 2-[(5,7-Dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]cyclohexan-1-one
• CAS: 262859-22-3
• 化学式: C₁₃H₁₆N₄OS
• 分子量: 276.362
• InChiKey: KEVLJRWCKSNYOF-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.4
• 重原子数：
  19
• 可旋转键数：
  2
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.54
• 拓扑面积：
  85.4
• 氢给体数：
  0
• 氢受体数：
  5

反应信息

• 作为反应物：
  描述：

  2,4-Dichlor-benzol-sulfonsaeure-hydrazid 、 2-(5,7-dimethyl-1,2,4-triazolo[1,5-a]pyrimidin-2-ylthio)cyclohexanone 在 盐酸 作用下， 以 甲醇 为溶剂， 生成
  参考文献：
  名称：

  Design, synthesis and structure-activity relationships of novel ALS inhibitors

  摘要：

  The paper describes the biophore models of sulfonylurea, imidazolinone, triazolopyrimidinesulfonamide and 5-pyrimidyltriazolo-3-sulfonamides established by the Apex-3D method. A series of N-phenylsulfonyl-N'-(thiadiazol-2-yl) oxamides and three types of triazolopyrimidinesulfonamide were synthesised and their herbicidal activities determined to assess the validity of the model. In general, the model gave useful leads to activity, although the actual level was not always predicted accurately. In only a few cases did compounds predicted as being active prove to be inactive in the bioassay, and compounds with little or no activity were clearly indicated, As a result of this work, the compound N,N'-[1-(5,7-dimethyl-1,2,4-triazolo[1,5-a]pyrimidin-2-ylthio)butane-2,3-di-imino]bis(2-chlorobenzenesulfonamide) was selected as showing good activity against a range of species, and will be used as a lead for further development, (C) 2000 Society of Chemical Industry.

  DOI：

  10.1002/(sici)1526-4998(200003)56:3<218::aid-ps116>3.0.co;2-9
• 作为产物：
  描述：

  2-溴环己酮 、 5,7-二甲基-[1,2,4]噻唑并[1,5-a]嘧啶-2-氢硫化物 以 N,N-二甲基甲酰胺 为溶剂， 反应 4.0h， 以2.5 g的产率得到2-(5,7-dimethyl-1,2,4-triazolo[1,5-a]pyrimidin-2-ylthio)cyclohexanone
  参考文献：
  名称：

  Design, synthesis and structure-activity relationships of novel ALS inhibitors

  摘要：

  The paper describes the biophore models of sulfonylurea, imidazolinone, triazolopyrimidinesulfonamide and 5-pyrimidyltriazolo-3-sulfonamides established by the Apex-3D method. A series of N-phenylsulfonyl-N'-(thiadiazol-2-yl) oxamides and three types of triazolopyrimidinesulfonamide were synthesised and their herbicidal activities determined to assess the validity of the model. In general, the model gave useful leads to activity, although the actual level was not always predicted accurately. In only a few cases did compounds predicted as being active prove to be inactive in the bioassay, and compounds with little or no activity were clearly indicated, As a result of this work, the compound N,N'-[1-(5,7-dimethyl-1,2,4-triazolo[1,5-a]pyrimidin-2-ylthio)butane-2,3-di-imino]bis(2-chlorobenzenesulfonamide) was selected as showing good activity against a range of species, and will be used as a lead for further development, (C) 2000 Society of Chemical Industry.

  DOI：

  10.1002/(sici)1526-4998(200003)56:3<218::aid-ps116>3.0.co;2-9

文献信息

• Design, synthesis and structure-activity relationships of novel ALS inhibitors
  作者：Tian-Rui Ren、Hong-Wei Yang、Xu Gao、Xin-Ling Yang、Jia-Ju Zhou、Fu-Heng Cheng

  DOI：10.1002/(sici)1526-4998(200003)56:3<218::aid-ps116>3.0.co;2-9

  日期：2000.3

  The paper describes the biophore models of sulfonylurea, imidazolinone, triazolopyrimidinesulfonamide and 5-pyrimidyltriazolo-3-sulfonamides established by the Apex-3D method. A series of N-phenylsulfonyl-N'-(thiadiazol-2-yl) oxamides and three types of triazolopyrimidinesulfonamide were synthesised and their herbicidal activities determined to assess the validity of the model. In general, the model gave useful leads to activity, although the actual level was not always predicted accurately. In only a few cases did compounds predicted as being active prove to be inactive in the bioassay, and compounds with little or no activity were clearly indicated, As a result of this work, the compound N,N'-[1-(5,7-dimethyl-1,2,4-triazolo[1,5-a]pyrimidin-2-ylthio)butane-2,3-di-imino]bis(2-chlorobenzenesulfonamide) was selected as showing good activity against a range of species, and will be used as a lead for further development, (C) 2000 Society of Chemical Industry.