苯基-(1H-[1,2,4]噻唑-3-基)-胺 | 2433-53-6

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 中文名称: 苯基-(1H-[1,2,4]噻唑-3-基)-胺
• 英文名称: 3-Anilino-1,2,4-triazol
• 英文别名: N-phenyl-1H-1,2,4-triazol-5-amine
• CAS: 2433-53-6
• 化学式: C₈H₈N₄
• mdl: MFCD00139355
• 分子量: 160.178
• InChiKey: IDAXEDQVCSLSEM-UHFFFAOYSA-N

物化性质

• 熔点：
  180 °C
• 沸点：
  349.8±25.0 °C(Predicted)
• 密度：
  1.332±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  1.9
• 重原子数：
  12
• 可旋转键数：
  2
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  53.6
• 氢给体数：
  2
• 氢受体数：
  3

反应信息

• 作为反应物：
  描述：

  苯基-(1H-[1,2,4]噻唑-3-基)-胺 在 sodium chloride 作用下， 以 二甲基亚砜 为溶剂， 生成 N-(4-chlorophenyl)-1H-1,2,4-triazol-5-amine
  参考文献：
  名称：

  Understanding Flavin-Dependent Halogenase Reactivity via Substrate Activity Profiling

  摘要：

  The activity of four native FDHs and four engineered FDH variants on 93 low-molecular-weight arenes was used to generate FDH substrate activity profiles. These profiles provided insights into how substrate class, functional group substitution, electronic activation, and binding affect FDH activity and selectivity. The enzymes studied could halogenate a far greater range of substrates than have been previously recognized, but significant differences in their substrate specificity and selectivity were observed. Trends between the electronic activation of each site on a substrate and halogenation conversion at that site were established, and these data, combined with docking simulations, suggest that substrate binding can override electronic activation even on compounds differing appreciably from native substrates. These findings provide a useful framework for understanding and exploiting FDH reactivity for organic synthesis.

  DOI：

  10.1021/acscatal.6b02707

文献信息

• [EN] AMINOTRIAZOLE COMPOUNDS USEFUL AS INHIBITORS OF PROTEIN KINASES<br/>[FR] COMPOSES D'AMINOTRIAZOLE UTILES EN TANT QU'INHIBITEURS DES PROTEINES KINASES
  申请人：VERTEX PHARMA

  公开号：WO2005013982A1

  公开（公告）日：2005-02-17

  The present invention relates to aminotriazole compounds useful as inhibitors of protein kinases. The invention also provides pharmaceutical compositions comprising the compounds of the invention, processes for preparing the compounds and methods of using the compositions in the treatment of various disorders.

  本发明涉及氨基三唑化合物，用作蛋白激酶的抑制剂。该发明还提供了包括该发明化合物的药物组合物，制备该化合物的方法以及在治疗各种疾病中使用该组合物的方法。
• A Novel and Convenient Synthesis of 3-Amino-2<i>H</i>-1,2,4-Triazoles from Isoselenocyanates and Hydrazine Hydrate
  作者：Xue Li、Zhixiang Peng、Yuanyuan Zhang、Jiangwei Wang、Bin Gan、Yuanyuan Xie

  DOI：10.3184/174751918x15260518865352

  日期：2018.6

  4-triazoles were obtained in moderate to good yields (33–45%, based on isoselenocyanates). The selenium powder and aromatic amine side products during the reaction could be recycled for efficient preparation of isoselenocyanates, which improved the atom economy. A plausible mechanism was proposed for the formation of the target products.

  开发了一种新颖且方便的一锅法合成 3-氨基-2H-1,2,4-三唑，通过环脱硒作用从两分子异硒氰酸酯和水合肼中合成。以中等至良好的产率（33-45%，基于异硒氰酸酯）获得了各种 3-氨基-2H-1,2,4-三唑。反应过程中硒粉和芳胺副产物可以回收利用，高效制备异硒氰酸酯，提高了原子经济性。提出了形成目标产物的合理机制。
• THIOPHENE-CARBOXAMIDES USEFUL AS INHIBITORS OF PROTEIN KINASES
  申请人：Brenchley Guy

  公开号：US20110190507A1

  公开（公告）日：2011-08-04

  The present invention relates to compounds useful as inhibitors of protein kinase. The invention also relates to pharmaceutically acceptable compositions comprising said compounds and methods of using the compounds and compositions in the treatment of various disease, conditions, or disorders. The invention also relates to processes for preparing compounds of the inventions.

  本发明涉及用作蛋白激酶抑制剂的化合物。本发明还涉及包括该化合物的药学上可接受的组合物以及使用该化合物和组合物治疗各种疾病、病况或障碍的方法。本发明还涉及制备本发明化合物的过程。
• Aminotriazole compounds useful as inhibitors of protein kinases
  申请人：Arnost Michael J.

  公开号：US20050261268A1

  公开（公告）日：2005-11-24

  The present invention relates to inhibitors of protein kinases. The invention also provides pharmaceutical compositions comprising the compounds of the invention, processes for preparing the compounds and methods of using the compositions in the treatment of various disorders.

  本发明涉及蛋白激酶抑制剂。本发明还提供了包含本发明化合物的药物组合物，制备这些化合物的方法以及使用这些组合物治疗各种疾病的方法。
• Thiophene-carboxamides useful as inhibitors of protein kinases
  申请人：Brenchley Guy

  公开号：US20080070965A1

  公开（公告）日：2008-03-20

  The present invention relates to compounds useful as inhibitors of protein kinase. The invention also relates to pharmaceutically acceptable compositions comprising said compounds and methods of using the compounds and compositions in the treatment of various disease, conditions, or disorders. The invention also relates to processes for preparing compounds of the inventions.

  本发明涉及一种作为蛋白激酶抑制剂有用的化合物。本发明还涉及包含该化合物的药学上可接受的组合物以及使用该化合物和组合物治疗各种疾病、状况或障碍的方法。本发明还涉及制备本发明化合物的方法。