4,5-dihydro-3-methyl-1,5,5-triphenyl-1H-1,2,4-triazole | 119909-49-8

• 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: 4,5-dihydro-3-methyl-1,5,5-triphenyl-1H-1,2,4-triazole
• 英文别名: 5-methyl-2,3,3-triphenyl-1H-1,2,4-triazole
• CAS: 119909-49-8
• 化学式: C₂₁H₁₉N₃
• 分子量: 313.402
• InChiKey: ZMDDOINZPHEDMY-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.33
• 重原子数：
  24.0
• 可旋转键数：
  3.0
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.1
• 拓扑面积：
  27.63
• 氢给体数：
  1.0
• 氢受体数：
  3.0

反应信息

• 作为反应物：
  描述：

  4,5-dihydro-3-methyl-1,5,5-triphenyl-1H-1,2,4-triazole 在 sodium carbonate 、 potassium hexacyanoferrate(III) 作用下， 以 水 、 N,N-二甲基甲酰胺 为溶剂， 以54%的产率得到2,5-dihydro-3-methyl-1,5,5-triphenyl-1H-1,2,4-triazol-2-yl
  参考文献：
  名称：

  2,5-Dihydro-1H-1,2,4-triazol-2-yl radicals: Syntheses and properties

  摘要：

  A range of 2,5-dihydro-1H-1,2,4-triazol-2-yl radicals 2b-p has been prepared by dehydrogenation of the corresponding 4,5-dihydro-1H-1,2,4-triazoles 5b-p which have been synthesized using various methods. EPR, ENDOR and NMR studies have led to a complete analysis and full assignment of all hyperfine coupling constants. The pi-SOMO, having a node at the C(3) methine carbon, is mainly confined to the nitrogens of the five-membered ring, particularly to those of the hydrazyl moiety.

  DOI：

  10.1016/0040-4020(95)00730-v
• 作为产物：
  描述：

  二氯二苯甲烷 、 N2-phenylacetamidrazone hydrochloride 在 barium dihydroxide 、 barium(II) oxide 作用下， 以 N,N-二甲基甲酰胺 为溶剂， 以45%的产率得到4,5-dihydro-3-methyl-1,5,5-triphenyl-1H-1,2,4-triazole
  参考文献：
  名称：

  2,5-Dihydro-1H-1,2,4-triazol-2-yl radicals: Syntheses and properties

  摘要：

  A range of 2,5-dihydro-1H-1,2,4-triazol-2-yl radicals 2b-p has been prepared by dehydrogenation of the corresponding 4,5-dihydro-1H-1,2,4-triazoles 5b-p which have been synthesized using various methods. EPR, ENDOR and NMR studies have led to a complete analysis and full assignment of all hyperfine coupling constants. The pi-SOMO, having a node at the C(3) methine carbon, is mainly confined to the nitrogens of the five-membered ring, particularly to those of the hydrazyl moiety.

  DOI：

  10.1016/0040-4020(95)00730-v

文献信息

• Neugebauer, Franz A.; Fischer, Hans; Krieger, Claus, Angewandte Chemie, 1989, vol. 101, # 4, p. 486 - 488
  作者：Neugebauer, Franz A.、Fischer, Hans、Krieger, Claus

  DOI：——

  日期：——
• 2,5-Dihydro-1H-1,2,4-triazol-2-yl radicals: Syntheses and properties
  作者：Franz A. Neugebauer、Hans Fischer

  DOI：10.1016/0040-4020(95)00730-v

  日期：1995.11

  A range of 2,5-dihydro-1H-1,2,4-triazol-2-yl radicals 2b-p has been prepared by dehydrogenation of the corresponding 4,5-dihydro-1H-1,2,4-triazoles 5b-p which have been synthesized using various methods. EPR, ENDOR and NMR studies have led to a complete analysis and full assignment of all hyperfine coupling constants. The pi-SOMO, having a node at the C(3) methine carbon, is mainly confined to the nitrogens of the five-membered ring, particularly to those of the hydrazyl moiety.