1-((1H-1,2,4-triazol-1-yl)methyl)-3-(4-pyridyl)-5-(3-pyridyl)-1,2,4-triazole | 1403825-20-6

• 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: 1-((1H-1,2,4-triazol-1-yl)methyl)-3-(4-pyridyl)-5-(3-pyridyl)-1,2,4-triazole
• 英文别名: 1-((1h-1,2,4-Triazol-1-yl)methyl)-3-(4-pyridyl)-5-(3-pyridyl)-1,2,4-triazole；3-[5-pyridin-4-yl-2-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]pyridine
• CAS: 1403825-20-6
• 化学式: C₁₅H₁₂N₈
• 分子量: 304.314
• InChiKey: VVQDCBWSEHMIND-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.1
• 重原子数：
  23
• 可旋转键数：
  4
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.07
• 拓扑面积：
  87.2
• 氢给体数：
  0
• 氢受体数：
  6

反应信息

• 作为反应物：
  描述：

  1-((1H-1,2,4-triazol-1-yl)methyl)-3-(4-pyridyl)-5-(3-pyridyl)-1,2,4-triazole 、 水 、 cadmium(II) acetate dihydrate 、 邻苯二甲酸 在 sodium hydroxide 作用下， 反应 72.0h， 以38%的产率得到[Cd2(1-((1H-1,2,4-triazol-1-yl)methyl)-3-(4-pyridyl)-5-(3-pyridyl)-1,2,4-triazole)(1,2-benzenedicarboxylic acid(-1H))2]·2H2O
  参考文献：
  名称：

  双羧基配体对含有多齿 N 供体配体的两种镉 (II) 配位聚合物自组装的影响

  摘要：

  两种含 CdII 的配位聚合物基于多齿 N 供体配体和两种结构相关的二羧酸根离子，即 [Cd2(3,4'-tmbpt)(o-bdc)2]·2H2O (1) 和 [Cd2( 3,4'-tmbpt)2(p-bdc)2]·6.5H2O (2) [3,4'-tmbpt = 1-((1H-1,2,4-triazol-1-yl)methyl)-制备了 3-(4-吡啶基)-5-(3-吡啶基)-1,2,4-三唑、o-H2bdc = 1,2-苯二甲酸和 p-H2bdc = 1,4-苯二甲酸]在热液条件下。两种化合物的结构通过单晶X射线衍射分析确定，并通过红外光谱（IR）和元素分析进一步表征。化合物 1 是包含无限 Cd-O 链的 3D 框架。化合物 2 显示了 2D → 2D 交叉结构。讨论了二羧酸根离子对化合物结构的影响。而且，

  DOI：

  10.1002/zaac.201400588

文献信息

• Syntheses, Crystal Structures, Characterization, Optical Band Gaps and Photoluminescence of Two Zn(II) Coordination Polymers
  作者：Wei-Qiu Kan、Zai-Chao Zhang、Yuan-Chun He、Shi-Zheng Wen、Pu-Su Zhao

  DOI：10.1007/s10870-020-00830-9

  日期：2021.3

  Two novel coordination polymers based on Zn(II) ions, 1-((1H-1,2,4-triazol-1-yl)methyl)-3-(4-pyridyl)-5-(3-pyridyl)-1,2,4-triazole (3,4′-tmbpt), and two aromatic polycarboxylate anions, namely [Zn(3,4′-tmbpt)(m-bdc)(H2O)]·H2O (1) and [Zn2(3,4′-tmbpt)(btc)(OH)] (2) (m-H2bdc = 1,3-benzenedicarboxylic acid and H3btc = 1,3,5-benzenetricarboxylic acid), have been synthesized. The structures of 1 and 2 have been characterized by single-crystal X-ray diffraction analyses, elemental analyses, infrared spectra, powder X-ray diffraction analyses and thermogravimetric analyses. Compound 1 shows a 2D layered structure, which is extended by the hydrogen bonding interactions to form a 3D supramolecular architecture. Compound 2 exhibits a 3D twofold interpenetrating framework with a Schläfli symbol of (63)(69·8). Diffuse reflection spectra of 1 and 2 indicate that the band gaps of 1 and 2 are 3.42 and 3.63 eV, respectively. The results indicate that compounds 1 and 2 may be potential semiconductive materials with wide band gaps. Moreover, 1 and 2 display intense blue-green emission and appear to be potential photoactive materials. Two new coordination polymers based on a multidentate N-donor ligand, Zn(II) ions, and two aromatic polycarboxylate anions have been synthesized and characterized. The optical band gaps and photoluminescent spectra of the compounds have been investigated.

  两种基于 Zn(II) 离子的新型配位聚合物 1-((1H-1,2,4-三唑-1-基)甲基)-3-(4-吡啶基)-5-(3-吡啶基)-1 ,2,4-三唑 (3,4'-tmbpt) 和两个芳香族聚羧酸盐阴离子，即 [Zn(3,4'-tmbpt)(m-bdc)(H2O)]·H2O (1) 和 [Zn2( 3,4'-tmbpt)(btc)(OH)] (2) (m-H2bdc = 1,3-苯二甲酸和H3btc = 1,3,5-苯三甲酸)，已合成。通过单晶X射线衍射分析、元素分析、红外光谱、粉末X射线衍射分析和热重分析对1和2的结构进行了表征。化合物 1 显示出 2D 层状结构，通过氢键相互作用延伸形成 3D 超分子结构。化合物 2 具有 3D 双重互穿骨架，Schläfli 符号为 (63)(69·8)。 1和2的漫反射光谱表明1和2的带隙分别为3.42和3.63 eV。结果表明化合物1和2可能是潜在的宽带隙半导体材料。此外，1和2显示出强烈的蓝绿色发射，似乎是潜在的光活性材料。合成并表征了两种基于多齿 N 供体配体、Zn(II) 离子和两种芳香族聚羧酸根阴离子的新型配位聚合物。研究了化合物的光学带隙和光致发光光谱。
• Syntheses, structures, characterization and photoluminescent properties of six coordination polymers based on multidentate N-donor ligands and polycarboxylate anions
  作者：Wei-Qiu Kan、Shi-Zheng Wen、Yu-He Kan、Hua-You Hu、Shao-Yue Niu、Xing-Yan Zhang

  DOI：10.1016/j.poly.2014.08.020

  日期：2015.1

  A series of coordination polymers constructed from tripodal N-donor ligands and polycarboxylate anions, namely, [Ag6(3,4 '-tmbpt)(btc)2]center dot 2H(2)O (1), [Ag-2(3,4 '-tmbpt)(H(2)btec).H2O-120 (2), [Ag-2(4,4 '-tmbpt)(Hbtc).H2O (3), [Cd-3(4,4 '-tmbpt)(btc)(2)(H2O)6]center dot 7H(2)O (4), [Co(4,4'-tmbpt)(btec)0.5(F120)1 (5) and [Ni(4,41-tmbpt)(btec)0.5 (H2O)] (6), where 3,4 '-tmbpt = 1-((1H-1,2,4-triazol-1-yl)methyl)-3-(4-pyridy1)-5-(3-pyridy1)-1,2,4-triazole, 4,4 '-tmbpt = 1 -((1H-1,2,4-triazol-1-y1)methyl)-3,5-bis(4-pyridy1)-1,2,4-triazole, H(3)btc = 1,3,5-benzenetricarboxylic acid, and RIbtec = 1,2,4,5-benzenetetracarboxylic acid, have been hydrothermally prepared. Single crystal X-ray diffraction analyses indicate that compound 1 exhibits a 3D (3,4,6)-connected framework with (4.6(2))(2)(6.8(5))(2)(4.6(2),8(3).12) topology. Compound 2 has a 3D (3,4)-connected framework with (6(3))2(4(2).6(4))(4(2).6(3).8) topology. Compound 3 exhibits a 2D layer structure. Compound 4 shows a 3D 2-fold interpenetrating framework with (6.10(2)) topology. Compounds 5 and 6 exhibit similar 2D -> 3D polythreading architectures. These compounds have been characterized by infrared spectra (IR), elemental analyses and powder X-ray diffraction (PXRD) analyses. The effects of the organic anions on the structures of the compounds have been discussed. Moreover, the photoluminescent properties of the compounds have been investigated. (C) 2014 Elsevier Ltd. All rights reserved.
• Effect of Dicarboxylato Ligands on the Self-Assembly of Two Cadmium(II) Coordination Polymers Containing Multidentate N-donor Ligands
  作者：Wei-Qiu Kan、Shi-Zheng Wen、Hua-You Hu、Li-Tao An、Yu-He Kan

  DOI：10.1002/zaac.201400588

  日期：2015.5

  Two CdII-containing coordination polymers based on a multidentate N-donor ligand and two structure-related dicarboxylate ions, namely, [Cd2(3,4′-tmbpt)(o-bdc)2]·2H2O (1) and [Cd2(3,4′-tmbpt)2(p-bdc)2]·6.5H2O (2) [3,4′-tmbpt = 1-((1H-1,2,4-triazol-1-yl)methyl)-3-(4-pyridyl)-5-(3-pyridyl)-1,2,4-triazole, o-H2bdc = 1,2-benzenedicarboxylic acid, and p-H2bdc = 1,4-benzenedicarboxylic acid], were prepared

  两种含 CdII 的配位聚合物基于多齿 N 供体配体和两种结构相关的二羧酸根离子，即 [Cd2(3,4'-tmbpt)(o-bdc)2]·2H2O (1) 和 [Cd2( 3,4'-tmbpt)2(p-bdc)2]·6.5H2O (2) [3,4'-tmbpt = 1-((1H-1,2,4-triazol-1-yl)methyl)-制备了 3-(4-吡啶基)-5-(3-吡啶基)-1,2,4-三唑、o-H2bdc = 1,2-苯二甲酸和 p-H2bdc = 1,4-苯二甲酸]在热液条件下。两种化合物的结构通过单晶X射线衍射分析确定，并通过红外光谱（IR）和元素分析进一步表征。化合物 1 是包含无限 Cd-O 链的 3D 框架。化合物 2 显示了 2D → 2D 交叉结构。讨论了二羧酸根离子对化合物结构的影响。而且，