CCDC-757066 | 1262202-18-5

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 唑类
• 英文名称: CCDC-757066
• 英文别名: 4-(3-(1H-imidazol-1-yl)propyl)-5-p-tolyl-2H-1,2,4-triazol-3(4H)-one
• CAS: 1262202-18-5
• 化学式: C₁₅H₁₇N₅O
• 分子量: 283.333
• InChiKey: RKEIXFRMXQLSSP-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.83
• 重原子数：
  21.0
• 可旋转键数：
  5.0
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.27
• 拓扑面积：
  68.5
• 氢给体数：
  1.0
• 氢受体数：
  5.0

反应信息

• 作为产物：
  描述：

  1-(3-氨基丙基)咪唑 、 N(1)-Carbethoxyhydrazon 反应 2.0h， 以70.2%的产率得到CCDC-757066
  参考文献：
  名称：

  Experimental and theoretical studies of the molecular structure of 4-(3-(1H-imidazol-1-yl)propyl)-5-p-tolyl-2H-1,2,4-triazol-3(4H)-one

  摘要：

  The triazol-imidazol compound, 4-(3-(1H-imidazol-1-yl)propyl)-5-p-tolyl-2H-1,2,4-triazol-3(4H)-one (3), (C15H17N5O), was prepared and characterized by H-1 NMR, C-13 NMR, IR and single-crystal X-ray diffraction. By using the density functional theory (DFT) method with 6-31G(d) basis set, the molecular geometry, vibrational frequencies and gauge including atomic orbital (CIAO) H-1 and C-13 NMR chemical shift values of the title compound (3) in the ground state were calculated and compared with the experimental data. The calculated results are show that the optimized geometry can well reproduce the crystal structure. X-ray, FT-IR and NMR spectral results of the title compound (3) indicate that the compound exists as keto form. To determine most favorable conformation as theoretically, molecular energy profile of the title compound (3) were obtained as a function of the selected torsion angles T(N1-C8-C7-C6), T1 and T(C8-N1-C10-C11), T2, which is varied from -180 degrees to +180 degrees in every 10 by semi-empirical (PM3) calculations. In addition, DFT calculations of the title compound (3), molecular electrostatic potential and frontier molecular orbitals were performed at B3LYP/6-31G(d) level of theory. (C) 2010 Elsevier B.V. All rights reserved.

  DOI：

  10.1016/j.molstruc.2010.09.018