5-(3-氯苯基)-4-乙基-4H-1,2,4-噻唑-3-硫醇 | 26028-63-7

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 唑类
• 中文名称: 5-(3-氯苯基)-4-乙基-4H-1,2,4-噻唑-3-硫醇
• 中文别名: 5-(3-氯苯基)-4-乙基-2H-1,2,4-三唑-3-硫酮；5-(3-氯苯基)-4-乙基-4H-1,2,4-三唑-3-硫醇
• 英文名称: 5-(3-chloro-phenyl)-4-ethyl-2,4-dihydro-[1,2,4]triazole-3-thione
• 英文别名: 5-(3-chloro-phenyl)-4-ethyl-4H-[1,2,4]triazole-3-thiol；3-(3-chlorophenyl)-4-ethyl-1H-1,2,4-triazole-5-thione
• CAS: 26028-63-7
• 化学式: C₁₀H₁₀ClN₃S
• mdl: MFCD04057304
• 分子量: 239.728
• InChiKey: UDTJJANDABWLAI-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.6
• 重原子数：
  15
• 可旋转键数：
  2
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.2
• 拓扑面积：
  59.7
• 氢给体数：
  1
• 氢受体数：
  2

安全信息

• 危险等级：
  IRRITANT
• 危险品标志：
  Xi
• 海关编码：
  2933990090

反应信息

• 作为反应物：
  描述：

  聚合甲醛 、 环丙沙星 、 5-(3-氯苯基)-4-乙基-4H-1,2,4-噻唑-3-硫醇 以 乙醇 为溶剂， 反应 12.0h， 以63%的产率得到7-[4-{[3-(3-Chlorophenyl)-4-ethyl-5-thioxo-4,5-dihydro-1H-1,2,4-triazol-1-yl]methyl}piperazin-1-yl]-1-cyclopropyl-6-fluoro-4-oxo-1,4-dihydroquinoline-3-carboxylic acid
  参考文献：
  名称：

  Synthesis and in vitro activity of 1,2,4-triazole-ciprofloxacin hybrids against drug-susceptible and drug-resistant bacteria

  摘要：

  A series of novel 1,2,4-triazole-ciprofloxacin hybrids was designed, synthesised and evaluated in vitro against drug-susceptible and drug-resistant bacteria. A significant part of the compounds obtained showed antibacterial activity higher than the activity of ciprofloxacin, both towards Gram-positive and Gram-negative species. Despite relatively small number of synthesised derivatives, it was possible to observe important dependences between their structure and activity. (C) 2012 Elsevier Masson SAS. All rights reserved.

  DOI：

  10.1016/j.ejmech.2012.11.040
• 作为产物：
  描述：

  1-(3-chlorobenzoyl)-4-ethylthiosemicarbazide 在 sodium hydroxide 作用下， 反应 2.0h， 以87%的产率得到5-(3-氯苯基)-4-乙基-4H-1,2,4-噻唑-3-硫醇
  参考文献：
  名称：

  Synthesis, characterization and preliminary anticonvulsant evaluation of some 4-alkyl-1,2,4-triazoles

  摘要：

  Designed and synthesized 4-alkyl-1,2,4-triazole-3-thione derivatives showed significant anticonvulsant activity, determined in the maximal electroshock-induced seizure (MES) test. The chemical structure of all new compounds was confirmed by spectral methods (H-1 NMR, C-13 NMR, IR, MS). A sensitive and selective method was elaborated for the determination of the anticonvulsant compounds levels in mice brain tissue, based on HPLC with diode array detector (DAD). Chromatographic tests showed that lack of anticonvulsant effect of two derivatives (15,16) with long alkyl chains at N-4 position of the 1,2,4-triazole ring was due to the inability to cross the blood brain barrier (BBB). (C) 2012 Elsevier Masson SAS. All rights reserved.

  DOI：

  10.1016/j.ejmech.2012.11.026

文献信息

• Bicyclyl or heterobicyclylmethanesulfonylamino-substituted n-hydroxyformamides
  申请人：——

  公开号：US20040024066A1

  公开（公告）日：2004-02-05

  Compounds of formula (I): 1 R is hydrogen, alkyl, alkenyl, alkynyl, aryl, heteroaryl or heterocyclyl; and R 1 is bicyclyl or heterobicyclyl, are useful in the treatment and prophylaxis of conditions mediated by s-CD23.

  式(I)的化合物：1R是氢，烷基，烯基，炔基，芳基，杂芳基或杂环烷基；和R1是双环烷基或杂双环烷基，对由s-CD23介导的疾病的治疗和预防具有用处。
• Additional heteropolycyclic compounds and their use as metabotropic glutamate receptor antagonists
  申请人：Edwards Louise

  公开号：US20050272779A1

  公开（公告）日：2005-12-08

  The present invention relates to new compounds of formula I, to pharmaceutical formulations containing the compounds, and to the use of the compounds in the prevention and/or treatment of mGluR5 receptor-mediated disorders.

  本发明涉及公式I的新化合物，包含该化合物的药物配方，以及利用该化合物预防和/或治疗mGluR5受体介导的疾病的用途。
• Compounds
  申请人：Arora Jalaj

  公开号：US20060122397A1

  公开（公告）日：2006-06-08

  The present invention relates to new compounds of formula I, a process for their preparation and new intermediates prepared therein, pharmaceutical formulations containing said compounds and to the use of said compounds in therapy.

  本发明涉及化合物I的新化合物，其制备过程和其中制备的新中间体，含有该化合物的制药配方以及在治疗中使用该化合物的用途。
• Bicyclyl or heterobicyclylmethanesulfonylanimo-substituted N-hydroxyformamides
  申请人：Best John Desmond

  公开号：US20050288376A1

  公开（公告）日：2005-12-29

  Compounds of formula (I): R is hydrogen, alkyl, alkenyl, alkynyl, aryl, heteroaryl or heterocyclyl; and R 1 is bicyclyl or heterobicyclyl, are useful in the treatment and prophylaxis of conditions mediated by s-CD23.

  式(I)的化合物： 其中R为氢、烷基、烯基、炔基、芳基、杂芳基或杂环基； R1为双环或杂双环基， 可用于治疗和预防由s-CD23介导的疾病。
• ADDITIONAL HETEROPOLYCYCLIC COMPOUNDS AND THEIR USE AS METABOTROPIC GLUTAMATE RECEPTOR ANTAGONISTS
  申请人：Edwards Louise

  公开号：US20080045571A1

  公开（公告）日：2008-02-21

  The present invention relates to new compounds of formula I, to pharmaceutical formulations containing the compounds, and to the use of the compounds in the prevention and/or treatment of mGluR5 receptor-mediated disorders.

  本发明涉及公式I的新化合物，包括含有该化合物的制药配方，以及该化合物在预防和/或治疗mGluR5受体介导的疾病中的使用。