4-乙基-5-吡啶-2-基-4H-1,2,4-噻唑-3-硫醇 | 438231-11-9

• 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-乙基-5-吡啶-2-基-4H-1,2,4-噻唑-3-硫醇
• 中文别名: 4-乙基-5-吡啶-2-基-4H-1,2,4-三唑-3-硫醇；4-乙基-5-(2-吡啶基)-2H-1,2,4-三唑-3-硫酮；4-乙基-5-吡啶-2-基-2H-1,2,4-三唑-3-硫酮
• 英文名称: 4-ethyl-5-(pyridin-2-yl)-4H-1,2,4-triazole-3-thiol
• 英文别名: 4-ethyl-3-pyridin-2-yl-1H-1,2,4-triazole-5-thione
• CAS: 438231-11-9
• 化学式: C₉H₁₀N₄S
• mdl: MFCD03075386
• 分子量: 206.271
• InChiKey: YUPBGDLTPFQSKW-UHFFFAOYSA-N

物化性质

• 沸点：
  309.0±34.0 °C(Predicted)
• 密度：
  1.34±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  1.3
• 重原子数：
  14
• 可旋转键数：
  2
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.222
• 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：

  N1-(4-异丙苯基)-2-氯乙胺 、 4-乙基-5-吡啶-2-基-4H-1,2,4-噻唑-3-硫醇 在 caesium carbonate 作用下， 以 乙腈 为溶剂， 反应 16.0h， 生成 2-{[4-Ethyl-5-(2-pyridinyl)-4H-1,2,4-triazol-3-YL]sulfanyl}-N-(4-isopropylphenyl)acetamide
  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-乙基-5-吡啶-2-基-4H-1,2,4-噻唑-3-硫醇
  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

• In situ generation of functionalized 1,2,4-triazole-5-thiones containing pyridine or pyrazine moieties and their coordination to Hg^II
  作者：Elena Bermejo、Alfonso Castiñeiras、Isabel García-Santos、Raúl Rodríguez-Riobó

  DOI：10.1039/c6ce00338a

  日期：——

  -triazole-5-thione). The complexes were isolated as solids and were characterized by elemental analysis, mass spectrometry and IR, 1H NMR and 13C NMR spectroscopy. Recrystallization of the complexes from DMSO gave the compounds [Hg(MPytat)2]n (3a), [Hg(HMPytat)2Br2]·H2O (4a), [Hg(HEPytat)(μ2-NS-EPytat)Cl2}2Hg] (6a), [Hg(EPytat)2]n (6b), [Hg(MPztat)2]n (10a) and [Hg(EPztat)2]n (11a) (HEPytat = 4-ethyl-5-pyridin-2-yl-2

  2-氰基吡啶或2-氰基吡嗪与N-甲基硫代氨基脲反应得到（Z）-2-（氨基（吡啶-2-基）亚甲基）-N-甲基肼基碳硫酰胺（HPyAm4M）和（Z）-2-（氨基（吡嗪） -2-基）亚甲基）-N-甲基肼甲硫基酰胺（HPzAm4M）。在这些硫代半脲化合物的合成中，在甲醇中长时间回流加热，导致形成4-甲基-5-吡啶-2--2-基-2,4-二氢-[1,2,4]三唑-5-硫酮（HMPytat，1）和4-甲基-5-吡嗪-2-基-2,4-二氢-[1,2,4]三唑-5-硫酮（HMPztat，2）通过起始硫代半氨基甲酮的氧化环化。硫半脲酮与汞的反应（II的）盐，得到通式[汞柱（TAT）X]（新配合物3，4）和[汞柱（Htat）2 X 2 ]（5，7，9-11），以及[氢化3（HEPytat）2（ EPytat）2 Cl 4 ]·3H 2 O（6）和[Hg（EPytat）（HEPytat）I]·H 2 O（8）（Htat
• Derivatives of 2-(1,2,4-triazol-3-ylsulfanyl)-N-1,3,4-thiadiazol-2-yl acetamide which are useful for the treatment of inter alia diabetes
  申请人：APOGLYX AB

  公开号：US10011597B2

  公开（公告）日：2018-07-03

  Disclosed are compounds, pharmaceutical compositions and methods for modulating aquaporin 9.

  所公开的是调节水蒸气素 9 的化合物、药物组合物和方法。
• BANY, T.;MODZELEWSKA, B.;MALISZEWSKA, A., ANN. UMCS, 1982, 37, 171-177
  作者：BANY, T.、MODZELEWSKA, B.、MALISZEWSKA, A.

  DOI：——

  日期：——
• DERIVATIVES OF 2-(1,2,4-TRIAZOL-3-YLSULFANYL)-N-1,3,4-THIADIAZOL-2-YL ACETAMIDE WHICH ARE USEFUL FOR THE TREATMENT OF DIABETES
  申请人：ApoGlyx AB

  公开号：EP3212644B1

  公开（公告）日：2021-05-05
• DERIVATIVES OF 2-(1,2,4-TRIAZOL-3-YLSULFANYL)-N-1,3,4-THIADIAZOL-2-YL ACETAMIDE WHICH ARE USEFUL FOR THE TREATMENT OF INTER ALIA DIABETES
  申请人：APOGLYX AB

  公开号：US20170320869A1

  公开（公告）日：2017-11-09

  Disclosed are compounds, pharmaceutical compositions and methods for modulating aquaporin 9.