4-丙基-5-(3-吡啶基)-2,4-二氢-3H-1,2,4-三唑-3-硫酮 | 90871-44-6

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 吡啶及其衍生物
• 中文名称: 4-丙基-5-(3-吡啶基)-2,4-二氢-3H-1,2,4-三唑-3-硫酮
• 英文名称: 4-propylo-5-(3-pirydylo)-1,2,4-triazolo-3-tion
• 英文别名: 4-Propyl-5-pyridin-3-YL-4H-1,2,4-triazole-3-thiol；4-propyl-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione
• CAS: 90871-44-6
• 化学式: C₁₀H₁₂N₄S
• 分子量: 220.298
• InChiKey: CZLLKDKCZOQTIG-UHFFFAOYSA-N

物化性质

• 沸点：
  323.6±34.0 °C(Predicted)
• 密度：
  1.30±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  1.5
• 重原子数：
  15
• 可旋转键数：
  3
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.3
• 拓扑面积：
  72.6
• 氢给体数：
  1
• 氢受体数：
  3

安全信息

• 海关编码：
  2933990090

反应信息

• 作为反应物：
  描述：

  、 4-丙基-5-(3-吡啶基)-2,4-二氢-3H-1,2,4-三唑-3-硫酮 在 caesium carbonate 作用下， 以 乙腈 为溶剂， 反应 16.0h， 生成
  参考文献：
  名称：

  Narrow SAR in odorant sensing Orco receptor agonists

  摘要：

  The systematic exploration of a series of triazole-based agonists of the cation channel insect odorant receptor is reported. The structure-activity relationships of independent sections of the molecules are examined. Very small changes to the compound structure were found to exert a large impact on compound activity. Optimal substitutions were combined using a 'mix-and-match' strategy to produce best-in-class compounds that are capable of potently agonizing odorant receptor activity and may form the basis for the identification of a new mode of insect behavior modification. (C) 2014 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2014.04.081
• 作为产物：
  描述：

  烟酸甲酯 在 肼 作用下， 反应 16.5h， 生成 4-丙基-5-(3-吡啶基)-2,4-二氢-3H-1,2,4-三唑-3-硫酮
  参考文献：
  名称：

  Narrow SAR in odorant sensing Orco receptor agonists

  摘要：

  The systematic exploration of a series of triazole-based agonists of the cation channel insect odorant receptor is reported. The structure-activity relationships of independent sections of the molecules are examined. Very small changes to the compound structure were found to exert a large impact on compound activity. Optimal substitutions were combined using a 'mix-and-match' strategy to produce best-in-class compounds that are capable of potently agonizing odorant receptor activity and may form the basis for the identification of a new mode of insect behavior modification. (C) 2014 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2014.04.081

文献信息

• Pancechowsak-Ksepko; Foks; Janowiec, Acta poloniae pharmaceutica, 1993, vol. 50, # 2-3, p. 259 - 267
  作者：Pancechowsak-Ksepko、Foks、Janowiec、Zwolska-Kwiek

  DOI：——

  日期：——
• Narrow SAR in odorant sensing Orco receptor agonists
  作者：Ian M. Romaine、Robert W. Taylor、Samsudeen P. Saidu、Kwangho Kim、Gary A. Sulikowski、Laurence J. Zwiebel、Alex G. Waterson

  DOI：10.1016/j.bmcl.2014.04.081

  日期：2014.6

  The systematic exploration of a series of triazole-based agonists of the cation channel insect odorant receptor is reported. The structure-activity relationships of independent sections of the molecules are examined. Very small changes to the compound structure were found to exert a large impact on compound activity. Optimal substitutions were combined using a 'mix-and-match' strategy to produce best-in-class compounds that are capable of potently agonizing odorant receptor activity and may form the basis for the identification of a new mode of insect behavior modification. (C) 2014 Elsevier Ltd. All rights reserved.