1-benzyl-4-octyl-1H-1,2,3-triazole | 1376605-99-0

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 英文名称: 1-benzyl-4-octyl-1H-1,2,3-triazole
• 英文别名: 4-benzyl-1-octyl-1H-1,2,3-triazole；4-Benzyl-1-octyl-triazole；4-benzyl-1-octyltriazole
• CAS: 1376605-99-0
• 化学式: C₁₇H₂₅N₃
• 分子量: 271.406
• InChiKey: WKOUTPHBOFXPKJ-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  5
• 重原子数：
  20
• 可旋转键数：
  9
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.53
• 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：

  1-benzyl-4-octyl-1H-1,2,3-triazole 在 叔丁基过氧化氢 、 copper(l) iodide 作用下， 以 乙腈 为溶剂， 反应 20.0h， 以79%的产率得到(1-octyl-1H-1,2,3-triazol-4-yl)(phenyl)methanone
  参考文献：
  名称：

  碘化铜催化氧化合成α-酮-1,2,3-三唑

  摘要：

  苄基三唑已通过使用 CuI 和叔丁基氢过氧化物催化氧化，在室温下以良好的产率得到苯基（1H-1,2,3-三唑-4-基）甲酮衍生物。

  DOI：

  10.1002/ejoc.201301035
• 作为产物：
  描述：

  1-溴辛烷 在 sodium azide 、 copper(II) sulfate 、 sodium ascorbate 、 sodium iodide 作用下， 以 水 、 N,N-二甲基甲酰胺 、 叔丁醇 为溶剂， 反应 24.0h， 生成 1-benzyl-4-octyl-1H-1,2,3-triazole
  参考文献：
  名称：

  Chemical synthesis and biological evaluation of triazole derivatives as inhibitors of InhA and antituberculosis agents

  摘要：

  A series of triazoles have been prepared and evaluated as inhibitors of InhA as well as inhibitors of Mycobacterium tuberculosis H37Rv. Several of these new compounds possess a good activity against InhA, particularly compounds 17 and 18 for which molecular docking has been performed. Concerning their activities against M. tuberculosis H37Rv strain, two of them, 3 and 12, were found to be good inhibitors with MIC values of 0.50 and 0.25 mu g/ml, respectively. Particularly, compound 12 presenting the best MIC value of all compounds tested (0.6 mu M) is totally inactive against InhA. (C) 2012 Elsevier Masson SAS. All rights reserved.

  DOI：

  10.1016/j.ejmech.2012.03.029

文献信息

• Microwave-Assisted Azide-Alkyne Cycloaddition in Water Using a Heterogeneous Cu-Catalyst
  作者：Katharina Jacob、Achim Stolle

  DOI：10.1080/00397911.2013.850511

  日期：2014.5.3

  Several triazoles have been synthesized. They were obtained by a Cu-catalyzed cycloaddition of azides and alkynes. The reaction takes place in aqueous media under microwave irradiation using a copper catalyst based on porous glass. The products have been characterized by infrared, gas chromatography-mass spectrometry, H-1 NMR, and C-13 NMR in addition to melting=point determination. Furthermore the in situ building of some azides and alkynes and the influence of the used metal species was investigated.