5,5-dimethyl-3-(1H-1,2,4-triazol-5-ylamino)-2-cyclohexen-1-one

• 分子结构分类: 有机化合物 - 有机氮化合物
• 英文名称: 5,5-dimethyl-3-(1H-1,2,4-triazol-5-ylamino)-2-cyclohexen-1-one
• 英文别名: 3-[(1H-1,2,4-triazol-5-yl)amino]-5,5-dimethylcyclohex-2-en-1-one；5,5-dimethyl-3-(1H-1,2,4-triazol-5-ylamino)cyclohex-2-en-1-one
• 化学式: C₁₀H₁₄N₄O
• mdl: MFCD00170247
• 分子量: 206.247
• InChiKey: BGXYNMYHIFRMBV-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.4
• 重原子数：
  15
• 可旋转键数：
  2
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.5
• 拓扑面积：
  70.7
• 氢给体数：
  2
• 氢受体数：
  4

反应信息

• 作为反应物：
  描述：

  5,5-dimethyl-3-(1H-1,2,4-triazol-5-ylamino)-2-cyclohexen-1-one 在 potassium iodide 、 potassium hydroxide 作用下， 以 乙醇 、 乙腈 为溶剂， 反应 0.17h， 生成 4-(4-fluorobenzoyl)-6,6-dimethyl-9-phenyl-5,6,7,9-tetrahydro[1,2,4]triazolo[5,1-b]quinazolin-8(4H)-one
  参考文献：
  名称：

  Synthesis, Antitubercular Evaluation, Molecular Docking Study, and Teratogenicity Studies of Novel Triazolo Quinazoline Hybrids

  摘要：

  DOI：

  10.1134/s1070363223100237
• 作为产物：
  描述：

  3-氨基-1,2,4-三氮唑 、 5,5-二甲基-1,3-环己二酮 以 溶剂黄146 为溶剂， 反应 4.0h， 以95%的产率得到5,5-dimethyl-3-(1H-1,2,4-triazol-5-ylamino)-2-cyclohexen-1-one
  参考文献：
  名称：

  Synthesis of 8,9-dihydro[1,2,4]triazolo[1,5-a]-quinazolin-6(7H)-one derivatives

  摘要：

  Regioselectivity of the reactions of 1H-1,2,4-triazol-3-amines with 2-acyl-5,5-dimethylcyclohexane-1,3-diones and 2-dimethylaminomethylidene-5,5-dimethylcyclohexane-1,3-dione was studied. In all cases, the products were substituted 8,9-dihydro[1,2,4]triazolo[1,5-a]quinazolin-6(7H)-ones whose structure was determined by H-1 and C-13 NMR spectroscopy.

  DOI：

  10.1134/s1070428013040027

文献信息

• An Efficient Synthesis of 1-(4H-1,2,4-Triazol-3-yl)-Hexahydroquinoline-3-carbonitrile and their Spiro Derivatives from β-Enaminones
  作者：Ismail A. Abdelhamid、S. A. Soliman Ghozlan、Doaa M. Abdelmoniem、Mohamed F. Mady、Amr M. Abdelmoniem

  DOI：10.3987/com-15-13353

  日期：——

  A series of N-((1,2,4-triazol-3-yl)-enamine and N-((1,2,3-triazol-4-yl)-enamine were prepared and reacted with a alpha,beta-unsaturated nitriles to yield novel N-(4H-1,2,4-triazol-3-yl)hexahydroquinoline-3-carbonitriles and their fused and Spiro derivatives. Dimroth type rearrangement of the prepared quinoline derivatives 7a,b and 15a,b was observed in acetic anhydride leading to the formation of substituted pyrimido[4,5-b]quinolines 11a,b, spiro[indoline-3,5'-pyrimido [4,5-b]quinoline] 19 and spiro [indoline-3,5'-[1,3]-oxazino[4,5-b]quinoline] 22.
• Synthesis of 9-Aryl-6,6-dimethyl-5,6,7,9-tetrahydro-1,2,4-triazolo[5,1-b]quinazolin-8(4H)ones
  作者：V. V. Lipson、S. M. Desenko、M. G. Shirobokova、V. V. Borodina

  DOI：10.1023/b:cohc.0000008269.69460.ac

  日期：2003.9