1-(3-Benzyltriazol-4-yl)ethanone | 1245932-43-7

• 分子结构分类: 有机化合物 - 有机氧化合物
• 英文名称: 1-(3-Benzyltriazol-4-yl)ethanone
• CAS: 1245932-43-7
• 化学式: C₁₁H₁₁N₃O
• 分子量: 201.228
• InChiKey: IPDIZOSTANMNML-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.3
• 重原子数：
  15
• 可旋转键数：
  3
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.18
• 拓扑面积：
  47.8
• 氢给体数：
  0
• 氢受体数：
  3

反应信息

• 作为产物：
  描述：

  1-benzyl-5-(diethoxymethyl)-1H-1,2,3-triazole 在 硫酸 、 水 、 pyridinium chlorochromate 作用下， 以 四氢呋喃 、 二氯甲烷 为溶剂， 反应 47.0h， 生成 1-(3-Benzyltriazol-4-yl)ethanone
  参考文献：
  名称：

  Method for Assigning Structure of 1,2,3-Triazoles

  摘要：

  1,4-Disubstituted-1H-1,2,3-triazoles 1 can easily be distinguished from the isomeric 1,5-disubstituted-1H-1,2,3-triazoles 2 by simple one-dimensional C-13 NMR spectroscopy using gated decoupling. The C-5 signal of 1 appears at delta similar to 120 ppm, while the C-4 signal of 2 appears at delta similar to 133 ppm. Computational studies also predict the upfield shift of C-5 of 1 relative to C-4 in 2.

  DOI：

  10.1021/jo301265t

文献信息

• On the reactivity of activated alkynes in copper and solvent-free Huisgen’s reaction
  作者：Hichem Elamari、Ibtissem Jlalia、Charlotte Louet、Jean Herscovici、Faouzi Meganem、Christian Girard

  DOI：10.1016/j.tetasy.2010.06.013

  日期：2010.5

  Terminal alkynes substituted by a carbonyl-type electron-withdrawing group have been found to undergo Huisgen's cycloaddition with azides at room temperature in a solvent-free manner; without a need of either heating or catalysis. Metallic salts, other than the copper ones also efficiently catalyzed the reactions. The yields were good and the products isolated mainly as their 1,4-disubstituted isomer. (C) 2010 Elsevier Ltd. All rights reserved.