3,4'-bis-1,2,4-1H-triazole | 68984-29-2

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 唑类
• 英文名称: 3,4'-bis-1,2,4-1H-triazole
• 英文别名: 4-[3-(1,2,4-triazol-yl)]-1,2,4-triaozle；1H-3,4′-bi-1,2,4-triazole；4-(3-(1,2,4-triazolyl))-1,2,4-triazole；3,4'-bi-1,2,4-triazole；4-(1H-1,2,4-triazol-3-yl)-4H-1,2,4-triazole；3-(1,2,4-triazole-4-yl)-1H-1,2,4-triazole；3-(1,2,4-triazol-4-yl)-1H-1,2,4-triazole；1H-[3,4']bi[1,2,4]triazolyl；Htrtr；trtr；4-(1H-1,2,4-triazol-5-yl)-1,2,4-triazole
• CAS: 68984-29-2
• 化学式: C₄H₄N₆
• mdl: MFCD03306875
• 分子量: 136.116
• InChiKey: LUSKRWPZZNTOPG-UHFFFAOYSA-N

物化性质

• 熔点：
  300-302 °C (decomp)
• 沸点：
  444.8±28.0 °C(Predicted)
• 密度：
  1.83±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  -0.5
• 重原子数：
  10
• 可旋转键数：
  1
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  72.3
• 氢给体数：
  1
• 氢受体数：
  4

反应信息

• 作为反应物：
  描述：

  manganese(II) perchlorate 、 3,4'-bis-1,2,4-1H-triazole 以 乙醇 、 水 为溶剂， 以19%的产率得到[Mn(4-[3-(1,2,4-triazolyl)-1,2,4-triazole])2(H2O)4](ClO4)2
  参考文献：
  名称：

  The syntheses, structures and fluorescent properties of two monomeric Zn(II) and Mn(II) assemblies containing bitriazole ligand

  摘要：

  Two monomeric complexes, [Zn(trtr)(2)(H2O)(4)](NO3)(2) center dot 2H(2)O(1) and [Mn(trtr)(2)(H2O)(4)](ClO4)(2) (2), were obtained from the reactions of bitriazole ligand 4-[3-(1,2,4-triazolyl)-1,2,4-triazole] (trtr) with Zn(NO3)(2) and Mn(ClO4)(2), respectively. A 3-D supramolecular framework of 1 is constructed by the hydrogen bonds with lattice water molecule as linkers. In 2, a 2-13 supramolecular layer is formed by hydrogen bonding interactions between the monomeric assembly and ClO4-, and further connected into a 3-D framework by d...pi and pi...pi stacking interactions. The coordination of the metal centers to the new born triazole ring play an important role in their fluorescent properties, which present the emission peaks at 349 nm and 358 nm, respectively, originated from LMCT. (c) 2007 Elsevier B.V. All rights reserved.

  DOI：

  10.1016/j.inoche.2007.01.010
• 作为产物：
  描述：

  3-氨基-1,2,4-三氮唑 、 二甲酰肼 生成 3,4'-bis-1,2,4-1H-triazole
  参考文献：
  名称：

  Reaction of Diformylhydrazine with Aminoheterocycles

  摘要：

  DOI：

  10.1021/jo50016a016

文献信息

• Synthesis and Properties of [Cd(HTRTR)₂(H₂O)₄](HTNR)₂as an Energetic Complex
  作者：Sitong Chen、Weiming Guo、Yangang Bi、Tonglai Zhang

  DOI：10.1002/zaac.201600101

  日期：2016.6

  The energetic complex, [Cd(HTRTR)2(H2O)4](HTNR)2 HTRTR = 4‐[3‐(1,2,4‐triazol‐yl)‐1,2,4‐triaozle; HTNR– = styphnic acid anion) was synthesized and characterized by FT‐IR spectroscopy, elemental analysis, and single‐crystal X‐ray diffraction. It crystallizes triclinic in space group P [a = 8.156(2) Å, b = 8.374(2) Å, c = 13.267(4) Å, α = 84.925(11)°, β = 87.016(11)°, γ = 63.683(5)°, V = 808.9(4) Å3

  高能复合物[Cd（HTRTR）2（H 2 O）4 ]（HTNR）2 HTRTR = 4- [3-（1,2,4-三唑基）-1,2,4-三唑; 合成了HTNR – =苯甲酸阴离子），并通过FT-IR光谱，元素分析和单晶X射线衍射对其进行了表征。该晶体的空间群为三斜P [一个= 8.156（2）埃，b = 8.374（2）埃，c ^ = 13.267（4），α = 84.925（11）°，β = 87.016（11）°，γ = 63.683（5）°，V = 808.9（4）3，ρ =1.940克·厘米-3]。Cd II离子与两个HTRTR和四个水分子的六坐标。通过差示扫描量热法（DSC）研究了热稳定性。非等温反应动力学参数通过基辛格（Kissinger's）和小泽（Ozawa-Doyle）方法计算得出，E K = 144.0 kJ · mol –1，lg A K = 14.22，E O = 144
• Synthesis, Structure, and Characterization of 3, 4′-Bis-1<i>H</i>-1, 2,4-triazolium Picrate Salt: A New High-Energy Density Material
  作者：Zhenhao Mi、Yan-Gang Bi、Yong-An Feng、Tonglai Zhang

  DOI：10.1002/zaac.201500788

  日期：2016.2

  The environmentally friendly high-energy density salt (TRTR)(PA) (TRTR = 3, 4′-bis-1, 2,4-1H-triazole, PA = 2, 4,6-trinitrophenol, picric acid) was synthesized and characterized. The X-ray single crystal diffraction results illustrate that the structure of title salt belongs to the monoclinic system, space group P21/c. Many parallel relationships exist in the molecule, as well as a strong intramolecular

  合成了环保型高能量密度盐（TRTR）（PA）（TRTR = 3, 4'-bis-1, 2,4-1H-triazole, PA = 2, 4,6-trinitrophenol, picric acid）并表征。X射线单晶衍射结果表明标题盐的结构属于单斜晶系，空间群P21/c。分子中存在许多平行关系，以及强大的分子内π-π堆积相互作用。DSC 结果显示在 229.1 °C 时只有一个放热分解步骤。TG-DTG 曲线表明，从 180 °C 到 300 °C，以 3.01 %·K–1 的速率损失了 75.9% 的质量。实验数据表明，燃烧热约等于TNT（–15.22 MJ·kg-1），生成焓为+332.2 kJ·mol-1。非等温动力学和热力学参数通过两种方法（基辛格和小泽）获得。爆轰压力和速度经计算分别为 23.4 GPa 和 7.32 km·s-1。此外，还使用相关标准方法评估了对冲击和摩擦的敏感性。
• Nonlinear optical and ferroelectric properties of a 3-D Cd(ii) triazolate complex with a novel (63)2(610·85) topology
  作者：Wei-Wei Zhou、Jiu-Tong Chen、Gang Xu、Ming-Sheng Wang、Jian-Ping Zou、Xi-Fa Long、Guo-Jian Wang、Guo-Cong Guo、Jin-Shun Huang

  DOI：10.1039/b801529e

  日期：——

  A novel 3-D (3,6)-connected topological architecture, obtained by reacting Cd(ClO4)2·6H2O with Htrtr (Htrtr = 3-(1,2,4-triazole-4-yl)-1H-1,2,4-triazole) under solvothermal conditions, presents a non-centrosymmetric polar packing arrangement, resulting in a strong second harmonic generation (SHG) response and ferroelectric property.

  在溶热条件下，Cd(ClO4)2-6H2O 与 Htrtr（Htrtr = 3-（1,2,4-三唑-4-基）-1H-1,2,4-三唑）反应得到了一种新型三维（3,6）连接拓扑结构，这种结构呈现出非中心对称的极性堆积排列，从而产生了强烈的二次谐波发生（SHG）响应和铁电特性。
• Controlled generation of acentric and homochiral coordination compounds from a versatile asymmetric ligand 4-(1H-1,2,4-triazol-3-yl)-4H-1,2,4-triazole
  作者：Rui-Bo Zhang、Jian Zhang、Zhao-Ji Li、Ye-Yan Qin、Jian-Kai Cheng、Yuan-Gen Yao

  DOI：10.1039/b807320a

  日期：——

  Luminescent acentric and homochiral coordination compounds, which possess new topological networks, multiple helical structures and NLO properties, have been generated through the control of a versatile asymmetric ligand as well as inorganic anions, and this suggests a new protocol for preparing acentric and chiral materials.

  通过控制多功能不对称配体和无机阴离子，产生了具有新型拓扑网络、多重螺旋结构和 NLO 特性的发光同心配位化合物，这为制备同心和手性材料提供了一种新的方案。
• SYNTHESIS, CRYSTAL STRUCTURE AND ELECTROCHEMISTRY PROPERTIES OF Cu-COMPOUND BY RIGID LIGAND
  作者：W. Yao、Z. Y. Zhang、B. T. Xu、X. L. Yu、X. Y. Li、V. P. Fedin、E. J. Gao

  DOI：10.1134/s0022476622080121

  日期：2022.8

  intermolecular interaction formed a 3D supermolecule copper compound. It is characterized by XRD, IR spectroscopy, TG, elemental analysis and UV-visible spectrum in the solid state. In addition, triazole ligand as an active agent in compound 1 has been used to sense of H2O2.

  摘要 一种新的新型 Cu(II) 化合物，配制成 Cu(C 4 N 6 H 4 ) 2 Cl 2 (1) (C 4 N 6 H 4  = 1H-3,4'-bi-1,2,4-triazole)采用低温水热法成功合成。单晶X射线衍射分析表明配合物1为单斜C 2/ c空间群。非共价分子间相互作用形成3D超分子铜化合物。采用XRD、IR光谱、TG、元素分析和固态紫外-可见光谱对其进行表征。此外，三唑配体作为化合物1中的活性剂已用于感测 H 2 O 2。