4-furfuralideneamino-3-propyl-4,5-dihydro-1H-1,2,4-triazole-5-thione

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 唑类
• 英文名称: 4-furfuralideneamino-3-propyl-4,5-dihydro-1H-1,2,4-triazole-5-thione
• 英文别名: 4-[(E)-furan-2-ylmethylideneamino]-3-propyl-1H-1,2,4-triazole-5-thione
• 化学式: C₁₀H₁₂N₄OS
• 分子量: 236.297
• InChiKey: HTYRTMURZTXUOM-YRNVUSSQSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.8
• 重原子数：
  16
• 可旋转键数：
  4
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.3
• 拓扑面积：
  85.2
• 氢给体数：
  1
• 氢受体数：
  4

反应信息

• 作为产物：
  描述：

  糠醛 、 4-氨基-5-异丙基-4H-1,2,4-三唑-3-硫醇 以 乙醇 为溶剂， 反应 3.0h， 生成 4-furfuralideneamino-3-propyl-4,5-dihydro-1H-1,2,4-triazole-5-thione
  参考文献：
  名称：

  A structural comparison of some amine- and thione-substituted triazoles

  摘要：

  A series of amine- and thione-substituted triazoles have been synthesized and their structures determined by single-crystal X-ray diffraction methods. The compounds differ in the identity of the amine- and alkyl-substituents on the triazole ring. Crystal data for 4-furfuralideneamino-3-methyl-4,5-dihydro-1H-1,2,4-triazole-5-thione, C8H8N4OS: triclinic, space group P (1) over bar, Z = 2, a = 10.490(2) Angstrom, b = 10.700(2) Angstrom, c = 4.2185(8) Angstrom, alpha = 92.68(2)degrees, beta = 90.17(2)degrees, gamma = 92.61(1)degrees, V = 472.5(1) Angstrom(3), R(F) = 0.040 for 151 variables and 1056 observations (I > 3 sigma(I)); 4-furfuralideneamino-3-ethyl-4,5-dihydro-1H-1,2,4-triazole-5-thione, C9H10N4OS: triclinic, space group P (1) over bar Z = 2, a = 8.366(3) Angstrom, b = 9.296(2) Angstrom, c = 7.953(2) Angstrom, alpha = 113.72(2)degrees, beta = 108.54(3)degrees, gamma = 84.94(3)degrees, V = 536.3(3) Angstrom(3), R(F) = 0.037 for 136 variables and 1126 observations (I > 3 sigma(I)); 4-furfuralideneamino-3-propyl-4,5-dihydro-1H-1,2,4-triazole-5-thione, C10H12N4OS: triclinic, space group P (1) over bar, Z = 2, a = 9.149(3) Angstrom, b = 9.177(2) Angstrom, c = 8.045(4) Angstrom, alpha = 110.11(2)degrees, beta = 114.52(3)degrees, gamma = 86.44(2)degrees, V = 574.5(4) Angstrom(3), R(F) = 0.040 for 145 variables and 1414 observations (I > 3 sigma(I)); 4-(2-acetylpyridyleneamino)-3-ethyl-4,5-dihydro-1H-1,2,4-triazole-5-thione, C11H13N5S: triclinic, space group P (1) over bar, Z = 2, a = 7.736(3) Angstrom, b = 11.752(4) Angstrom, c = 7.219(2) Angstrom, alpha = 93.68(3)degrees, beta = 106.26(3) Angstrom, gamma = 91.04(3)degrees, V = 628.3(4) Angstrom(3), R(F) = 0.043 for 154 variables and 1224 observations (I > 3 sigma(I)). The molecules show substantial variations in conformation as well as in crystal packing. The differences in molecular structure are discussed in terms of the potential of the molecules to act as bidentate ligands towards metal ions. (C) 1998 Elsevier Science B.V. All rights reserved.

  DOI：

  10.1016/s0022-2860(98)00470-0

文献信息

• A structural comparison of some amine- and thione-substituted triazoles
  作者：Ashok K. Sen、Rajkumar Noren Singh、Ram N. Handa、Surendra N. Dubey、Philip J. Squattrito

  DOI：10.1016/s0022-2860(98)00470-0

  日期：1998.10

  A series of amine- and thione-substituted triazoles have been synthesized and their structures determined by single-crystal X-ray diffraction methods. The compounds differ in the identity of the amine- and alkyl-substituents on the triazole ring. Crystal data for 4-furfuralideneamino-3-methyl-4,5-dihydro-1H-1,2,4-triazole-5-thione, C8H8N4OS: triclinic, space group P (1) over bar, Z = 2, a = 10.490(2) Angstrom, b = 10.700(2) Angstrom, c = 4.2185(8) Angstrom, alpha = 92.68(2)degrees, beta = 90.17(2)degrees, gamma = 92.61(1)degrees, V = 472.5(1) Angstrom(3), R(F) = 0.040 for 151 variables and 1056 observations (I > 3 sigma(I)); 4-furfuralideneamino-3-ethyl-4,5-dihydro-1H-1,2,4-triazole-5-thione, C9H10N4OS: triclinic, space group P (1) over bar Z = 2, a = 8.366(3) Angstrom, b = 9.296(2) Angstrom, c = 7.953(2) Angstrom, alpha = 113.72(2)degrees, beta = 108.54(3)degrees, gamma = 84.94(3)degrees, V = 536.3(3) Angstrom(3), R(F) = 0.037 for 136 variables and 1126 observations (I > 3 sigma(I)); 4-furfuralideneamino-3-propyl-4,5-dihydro-1H-1,2,4-triazole-5-thione, C10H12N4OS: triclinic, space group P (1) over bar, Z = 2, a = 9.149(3) Angstrom, b = 9.177(2) Angstrom, c = 8.045(4) Angstrom, alpha = 110.11(2)degrees, beta = 114.52(3)degrees, gamma = 86.44(2)degrees, V = 574.5(4) Angstrom(3), R(F) = 0.040 for 145 variables and 1414 observations (I > 3 sigma(I)); 4-(2-acetylpyridyleneamino)-3-ethyl-4,5-dihydro-1H-1,2,4-triazole-5-thione, C11H13N5S: triclinic, space group P (1) over bar, Z = 2, a = 7.736(3) Angstrom, b = 11.752(4) Angstrom, c = 7.219(2) Angstrom, alpha = 93.68(3)degrees, beta = 106.26(3) Angstrom, gamma = 91.04(3)degrees, V = 628.3(4) Angstrom(3), R(F) = 0.043 for 154 variables and 1224 observations (I > 3 sigma(I)). The molecules show substantial variations in conformation as well as in crystal packing. The differences in molecular structure are discussed in terms of the potential of the molecules to act as bidentate ligands towards metal ions. (C) 1998 Elsevier Science B.V. All rights reserved.