3-(3-methyl-2-pyridyl)-5-(2-pyridyl)-1,2,4-triazole | 1520009-87-3

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 吡啶及其衍生物
• 英文名称: 3-(3-methyl-2-pyridyl)-5-(2-pyridyl)-1,2,4-triazole
• 英文别名: 3-methyl-2-(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)pyridine
• CAS: 1520009-87-3
• 化学式: C₁₃H₁₁N₅
• 分子量: 237.264
• InChiKey: YXMGXTNMKBBNCV-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.6
• 重原子数：
  18
• 可旋转键数：
  2
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.08
• 拓扑面积：
  67.4
• 氢给体数：
  1
• 氢受体数：
  4

反应信息

• 作为反应物：
  描述：

  ferrous(II) sulfate heptahydrate 、 3-(3-methyl-2-pyridyl)-5-(2-pyridyl)-1,2,4-triazole 、 potassium dicyanoaurate 以 乙醇 、 水 为溶剂， 反应 72.0h， 以10%的产率得到[Fe(3-(3-methyl-2-pyridyl)-5-(2-pyridyl)-1,2,4-triazole){Au(CN)2}]n
  参考文献：
  名称：

  Spin-Crossover Behavior in Two New Supramolecular Isomers

  摘要：

  Two spin-crossover (SCO) supramolecular isomers formulated as [Fe(Mebpt){Au(CN)(2)}](n)center dot xH(2)O (1, x = 0, and 2.H2O, x = n, MebptH = 3-(5-methyl-2-pyridyl)-5-(2-pyridyl)-1,2,4-triazole) have been successfully isolated and characterized by single-crystal X-ray crystallography, thermogravimetric analysis, differential scanning calorimetry, variable-temperature powder X-ray diffraction, and magnetic measurements. Structural analysis reveals that 1 is a two-dimensional coordination layer and 2.H2O is a one-dimensional coordination ladder structure, in which the Mebpt(-) ligands are coordinated in trans and cis bridging mode in 1 and 2.H2O, respectively. Dramatically, their SCO properties are further influenced by the octahedral coordination configuration of Fe(II). In 1, only the Fe(II) centers in trans configuration exhibit spin transition (T-c = 303 K), while in 2.H2O and the dehydrated 2, gradual two-step SCO (T-c1 = 235 K, T-c2 = 313 K) and one-step SCO behaviors (T-c = 315 K) occur, respectively.

  DOI：

  10.1021/ic402096s

文献信息

• Enhanced Spin-Crossover Behavior Mediated by Supramolecular Cooperative Interactions
  作者：Zheng Yan、Jin-Yan Li、Tao Liu、Zhao-Ping Ni、Yan-Cong Chen、Fu-Sheng Guo、Ming-Liang Tong

  DOI：10.1021/ic5011902

  日期：2014.8.4

  Three one-dimensional (ID) hetereobimetallic coordination polymers [Fe-II(L)(2)(AgCN)(2)].Solv (L = bpt(-), 1; L = Mebpt(-), Solv = 1.75EtOH, 2; L = bpzt(-), 3) with in situ generated AgCN species were synthesized by solvothermal reactions of Fell salt, K[Ag(CN)(2)], and the corresponding ligands [bptH = 3,5-bis(pyridin-2-yl)-1,2,4-triazole, MebptH = 3(3-methyl-2-pyridyl)-5-(2-pyridyl)-1,2,4-triazole, and bpztH = 3,5-bis(pyrazin-2-yl)-1,2,4-triazole]. They were further characterized by X-ray crystallography, magnetic and photomagnetic measurements, and differential scanning calorimetry. Single-crystal X-ray analyses show that they are isostructural with ID zigzag chain structures with rhombus Fe2Ag2} units, in which the substituted bpt- ligand connects the Fe-II ion and AgCN species in a cis bridging mode. Then the zigzag chains are packed into three-dimensional supramolecular structures by pi center dot center dot center dot pi it interactions. Most importantly, weak Ag center dot center dot center dot N interactions (2.750 angstrom at 150 K) between the it-stacked neighboring chains present in complex 3. Magnetic susceptibility measurements exhibit that complex 1 displays characteristic paramagnetic behavior in the temperature range investigated. Complex 2 undergoes a gradual spin-crossover (SCO) with critical temperatures T-1/2 down arrow, = 232 K and T-1/2 up arrow = 235 K, whereas 3 exhibits an abrupt SCO with critical temperatures T-1/2 down arrow = 286 K and T-1/2 up arrow = 292 K. The magnetostructural relationships suggest that the magnetic behaviors can be modulated from paramagnetic behavior to abrupt and hysteretic SCO near room temperature through adjustment of the electronic substituent effect and intermolecular interactions.
• Spin-Crossover Behavior in Two New Supramolecular Isomers
  作者：Zheng Yan、Zhao-Ping Ni、Fu-Sheng Guo、Jin-Yan Li、Yan-Chong Chen、Jun-Liang Liu、Wei-Quan Lin、Daniel Aravena、Eliseo Ruiz、Ming-Liang Tong

  DOI：10.1021/ic402096s

  日期：2014.1.6

  Two spin-crossover (SCO) supramolecular isomers formulated as [Fe(Mebpt)Au(CN)(2)}](n)center dot xH(2)O (1, x = 0, and 2.H2O, x = n, MebptH = 3-(5-methyl-2-pyridyl)-5-(2-pyridyl)-1,2,4-triazole) have been successfully isolated and characterized by single-crystal X-ray crystallography, thermogravimetric analysis, differential scanning calorimetry, variable-temperature powder X-ray diffraction, and magnetic measurements. Structural analysis reveals that 1 is a two-dimensional coordination layer and 2.H2O is a one-dimensional coordination ladder structure, in which the Mebpt(-) ligands are coordinated in trans and cis bridging mode in 1 and 2.H2O, respectively. Dramatically, their SCO properties are further influenced by the octahedral coordination configuration of Fe(II). In 1, only the Fe(II) centers in trans configuration exhibit spin transition (T-c = 303 K), while in 2.H2O and the dehydrated 2, gradual two-step SCO (T-c1 = 235 K, T-c2 = 313 K) and one-step SCO behaviors (T-c = 315 K) occur, respectively.