5,5-Dimethyl-1,3-diphenyl-4,5-dihydro-1,2,4-triazole | 107259-93-8

• 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: 5,5-Dimethyl-1,3-diphenyl-4,5-dihydro-1,2,4-triazole
• 英文别名: 4,5-dihydro-5,5-dimethyl-1,3-diphenyl-1H-1,2,4-triazole；3,3-dimethyl-2,5-diphenyl-1H-1,2,4-triazole
• CAS: 107259-93-8
• 化学式: C₁₆H₁₇N₃
• 分子量: 251.331
• InChiKey: ATSJJLVDZRWZPS-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.19
• 重原子数：
  19.0
• 可旋转键数：
  2.0
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.19
• 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：

  5,5-Dimethyl-1,3-diphenyl-4,5-dihydro-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34%的产率得到2,5-dihydro-5,5-dimethyl-1,3-diphenyl-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：

  Phenylhydrazone of 2-acetoxyamino-2-methyl-1-phenyl-1-propanone 在 sodium hydroxide 作用下， 以 1,4-二氧六环 为溶剂， 以67%的产率得到5,5-Dimethyl-1,3-diphenyl-4,5-dihydro-1,2,4-triazole
  参考文献：
  名称：

  Formation of 4,5-dihydro-1,2,4-triazoles during rearrangement of O-acetyl derivatives of 1,2-hydroxylaminohydrazones and thiosemicarbazones

  摘要：

  DOI：

  10.1007/bf00514996

文献信息

• BELOVA, N. V.;VOLODARSKIJ, L. B.;TIXONOV, A. YA., XIMIYA GETEROTSIKL. SOEDIN., 1986, N 3, 352-356
  作者：BELOVA, N. V.、VOLODARSKIJ, L. B.、TIXONOV, A. YA.

  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.
• Formation of 4,5-dihydro-1,2,4-triazoles during rearrangement of O-acetyl derivatives of 1,2-hydroxylaminohydrazones and thiosemicarbazones
  作者：N. V. Belova、L. B. Volodarskii、A. Ya. Tikhonov

  DOI：10.1007/bf00514996

  日期：1986.3