4-dibenzylamino-1-methyl-1,2,4-triazolium triflate | 873589-87-8

• 分子结构分类: 有机化合物 - 有机酸及其衍生物 - 有机磺酸及其衍生物
• 英文名称: 4-dibenzylamino-1-methyl-1,2,4-triazolium triflate
• CAS: 873589-87-8
• 化学式: CF₃O₃S*C₁₇H₁₉N₄
• 分子量: 428.435
• InChiKey: AAOVIQAPVSUHPM-UHFFFAOYSA-M

计算性质

• 辛醇/水分配系数(LogP)：
  2.1
• 重原子数：
  29.0
• 可旋转键数：
  5.0
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.22
• 拓扑面积：
  82.14
• 氢给体数：
  0.0
• 氢受体数：
  6.0

反应信息

• 作为反应物：
  描述：

  4-dibenzylamino-1-methyl-1,2,4-triazolium triflate 、 chloro(1,5-cyclooctadiene)rhodium(I) dimer 在 (C₂H₅)3N 作用下， 以 四氢呋喃 为溶剂， 以64%的产率得到[Rh(COD)Cl(4-dibenzylamino-1-methyl-1,2,4-triazol-5-ylidene)]
  参考文献：
  名称：

  Synthesis, structure and electronic properties of N-dialkylamino- and N-alkoxy-1,2,4-triazol-3-ylidene ligands

  摘要：

  4-Amino- and 4-alkoxy-1,2,4-triazoles 4a-d and 6 were readily obtained from the reaction of N,N-dimethyiformamidazin dihydrochloride 3 with hydrazines 2 and hydroxylamine 5. Alkylation of compounds 4a-d and 6 by MeOTf or MeI afforded azolium salts 9-11, which in turn were transformed into Rh(l) carbene complexes 13-15, Ag carbenes 16, and cationic Rh(l) bis-carbenes 17. Additionally.. complexes 13 and 15 were transformed into dicarbonyl derivatives 18 and 19, and the carbonyl stretching frequencies of these compounds were used to evaluate the effect of the amino and alkoxy groups in the sigma-donor ability of these 1,2,4-triazol-3-ylidenes. (c) 2005 Elsevier B.V. All rights reserved.

  DOI：

  10.1016/j.jorganchem.2005.07.120
• 作为产物：
  描述：

  1,1-二苄肼 以 吡啶 、 二氯甲烷 为溶剂， 反应 5.0h， 生成 4-dibenzylamino-1-methyl-1,2,4-triazolium triflate
  参考文献：
  名称：

  Synthesis, structure and electronic properties of N-dialkylamino- and N-alkoxy-1,2,4-triazol-3-ylidene ligands

  摘要：

  4-Amino- and 4-alkoxy-1,2,4-triazoles 4a-d and 6 were readily obtained from the reaction of N,N-dimethyiformamidazin dihydrochloride 3 with hydrazines 2 and hydroxylamine 5. Alkylation of compounds 4a-d and 6 by MeOTf or MeI afforded azolium salts 9-11, which in turn were transformed into Rh(l) carbene complexes 13-15, Ag carbenes 16, and cationic Rh(l) bis-carbenes 17. Additionally.. complexes 13 and 15 were transformed into dicarbonyl derivatives 18 and 19, and the carbonyl stretching frequencies of these compounds were used to evaluate the effect of the amino and alkoxy groups in the sigma-donor ability of these 1,2,4-triazol-3-ylidenes. (c) 2005 Elsevier B.V. All rights reserved.

  DOI：

  10.1016/j.jorganchem.2005.07.120