5-iodo-1-methyl-1,2,4-triazole | 55847-42-2

• 分子结构分类: 有机化合物 - 有机卤素化合物 - 芳基卤化物
• 英文名称: 5-iodo-1-methyl-1,2,4-triazole
• 英文别名: 5-iodo-1-methyl-1H-1,2,4-triazole；5-iodo-1-methyl-1-hydrogen-1,2,4-triazole
• CAS: 55847-42-2
• 化学式: C₃H₄IN₃
• mdl: MFCD22628098
• 分子量: 208.989
• InChiKey: MFFIAJUUPZCTKT-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  0.7
• 重原子数：
  7
• 可旋转键数：
  0
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.33
• 拓扑面积：
  30.7
• 氢给体数：
  0
• 氢受体数：
  2

反应信息

• 作为反应物：
  描述：

  5-iodo-1-methyl-1,2,4-triazole 以99%的产率得到
  参考文献：
  名称：

  VASILEVSKIJ S. F.; SINYAKOV A. N.; SHVARTSBERG M. S.; KOTLYAREVSKIJ I. L., IZV. AN CCCP. CEP. XIM. , 1975, HO 3, 690-693

  摘要：

  DOI：
• 作为产物：
  描述：

  1-甲基-1,2,4-三唑 在 (PMDETA)₂K₂Mg(CH₂SiMe₃)₄ 、 碘 作用下， 反应 2.5h， 以93%的产率得到5-iodo-1-methyl-1,2,4-triazole
  参考文献：
  名称：

  Potassium-alkyl magnesiates: synthesis, structures and Mg–H exchange applications of aromatic and heterocyclic substrates

  摘要：

  使用结构上明确的四烷基镁酸钾盐（dipotassium-tetra(alkyl)magnesiates），揭示了一种新的简便方法，以促进广泛的芳香族和杂芳香族底物的区域选择性Mg–H交换反应。可能涉及接触离子对中间体，其中钾(K)是促进镁化过程的关键。

  DOI：

  10.1039/c4cc05305b

文献信息

• [EN] PHENYL-SULFAMOYL.BENZOYC ACIDS AS ERAP1 MODULATORS<br/>[FR] ACIDES PHÉNYLSULFAMOYLBENZOÏQUES EN TANT QUE MODULATEURS D'ERAP1
  申请人：GREY WOLF THERAPEUTICS LTD

  公开号：WO2020225569A1

  公开（公告）日：2020-11-12

  The present invention relates to a compound of formula (I), or a pharmaceutically acceptable salt or hydrate thereof, wherein: the group X-Y is -NHSO2- or -SO2NH-; Z is a monocyclic aryl or heteroaryl group, each of which is optionally substituted by one ormore substituents selected from alkyl, cycloalkyl, halo, alkoxy, CN, haloalkyl and OH; R1 is H or alkyl; R2 is selected from COOH and a tetrazolyl group; R3 is selected from H, C land alkyl; R4 is selected from H and halo; R5 is selected from H, alkyl, haloalkyl, SO2-alkyl,Cl, alkoxy, OH, CN, hydroxyalkyl, alkylthio, heteroaryl, cycloalkyl, heterocycloalkyl andhaloalkoxy; R6 is H; R7 is selected from H, CN, haloalkyl, halo, SO2-alkyl,SO2NR12R13, heteroaryl, CONR10R11 and alkyl, wherein said heteroaryl group is optionallysubstituted by one or more substituents selected from alkyl, halo, alkoxy, CN, haloalkyl and OH; R8 is selected from H, alkyl, haloalkyl and halo; and R9 is H, alkyl or halo; R10 and R11 are each independently H or alkyl; and R12 and R13 are each independently H or alkyl. Further aspects of the invention relate to such compounds for use in the field of immuno- oncology and related applications. Another aspect of the invention relates to compounds of formulae (la) and (lb).

  本发明涉及一种具有式(I)的化合物，或其药学上可接受的盐或水合物，其中：基团X-Y为-NHSO2-或-SO2NH-；Z为单环芳基或杂环芳基，每个基团可选择地由一种或多种从烷基、环烷基、卤素、烷氧基、CN、卤代烷基和羟基中选择的取代基取代；R1为H或烷基；R2从COOH和四唑基团中选择；R3从H、C和烷基中选择；R4从H和卤素中选择；R5从H、烷基、卤代烷基、SO2-烷基、Cl、烷氧基、OH、CN、羟基烷基、烷基硫、杂环芳基、环烷基、杂环烷基和卤代烷氧基中选择；R6为H；R7从H、CN、卤代烷基、卤素、SO2-烷基、SO2NR12R13、杂环芳基、CONR10R11和烷基中选择，其中所述的杂环芳基可选择地由一种或多种从烷基、卤素、烷氧基、CN、卤代烷基和羟基中选择的取代基取代；R8从H、烷基、卤代烷基和卤素中选择；R9为H、烷基或卤素；R10和R11各自独立地为H或烷基；R12和R13各自独立地为H或烷基。本发明的进一步方面涉及这些化合物在免疫肿瘤学领域及相关应用中的用途。本发明的另一个方面涉及式(la)和(lb)的化合物。
• WO2008/98104
  申请人：——

  公开号：——

  公开（公告）日：——
• Alkali-metal mediated zincation of N-heterocyclic substrates using the lithium zincate complex, (THF)Li(TMP)Zn(tBu)2 and applications in in situ cross coupling reactions
  作者：Victoria L. Blair、David C. Blakemore、Duncan Hay、Eva Hevia、David C. Pryde

  DOI：10.1016/j.tetlet.2011.06.090

  日期：2011.9

  This study investigates the ability of the mixed-metal reagent [Li(TMP)Zn(tBu)(2)] 1 to promote direct Zn-H exchange reactions (zincations) of a wide range of N-heterocyclic molecules. The generated metallated intermediates from these reactions are intercepted with I-2 and some of them are also employed as precursors in Pd-catalysed Negishi cross-coupling applications. A comparison with recent precedents in metallation chemistry reveals that for some of these heterocycles, 1 allows improved conversions, under milder conditions and in certain cases, even gives unique regioselectivities. (C) 2011 Elsevier Ltd. All rights reserved.
• WO2008/121786
  申请人：——

  公开号：——

  公开（公告）日：——
• EP3575291
  申请人：——

  公开号：——

  公开（公告）日：——