(9ci)-2-(1H-1,2,4-噻唑-1-甲基)-1H-苯并咪唑 | 338418-54-5

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 苯并咪唑类
• 中文名称: (9ci)-2-(1H-1,2,4-噻唑-1-甲基)-1H-苯并咪唑
• 中文别名: (9CI)-2-(1H-1,2,4-噻唑-1-甲基)-1H-苯并咪唑
• 英文名称: 2-((1H-1,2,4-triazol-1-yl)methyl)-1H-benzimidazole
• 英文别名: 2-(1H-1,2,4-triazole-1-methylene)-1H-benzimidazole；2-((1H-1,2,4-triazol-1-yl)methyl)benzimidazole；2-((1H-1,2,4-triazol-1-yl)methyl)-1H-benzo[d]imidazole；2-(1,2,4-triazol-1-ylmethyl)-1H-benzimidazole
• CAS: 338418-54-5
• 化学式: C₁₀H₉N₅
• 分子量: 199.215
• InChiKey: QTGTWRQAEQEXKD-UHFFFAOYSA-N

物化性质

• 沸点：
  517.1±52.0 °C(Predicted)
• 密度：
  1.44±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  1.2
• 重原子数：
  15
• 可旋转键数：
  2
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.1
• 拓扑面积：
  59.4
• 氢给体数：
  1
• 氢受体数：
  3

反应信息

• 作为反应物：
  描述：

  (9ci)-2-(1H-1,2,4-噻唑-1-甲基)-1H-苯并咪唑 、 silver nitrate 以 乙醇 、 水 为溶剂， 以57%的产率得到
  参考文献：
  名称：

  Syntheses, Crystal Structures, and Photoluminescent Properties of Zn(II) and Ag(I) Coordination Polymers Based on 1H-1,2,4-triazole-1-methylene-1H-benzimidazole

  摘要：

  The title ligand, 1H-1,2,4-triazole-1-methylene-1H-benzimida- zole (L), and its two new derivatives, [ZnL2Cl2](n) (1) and [AgL(NO3)](n) (2), were synthesized and characterized by X-ray single diffraction, IR and elemental analysis. Owing to the greater distribution of the electron density associated with the benzimidazoyl and triazoyl units of L, the supramolecular frameworks of L, 1, and 2 are dominated by hydrogen bonding or ... interactions in the solid state. In additional, the photoluminescent properties of L, 1, and 2 were also described.

  DOI：

  10.1080/15533174.2013.763271
• 作为产物：
  描述：

  1H-1,2,4-三唑-1-乙酸 、 邻苯二胺 在 盐酸 、 ammonium hydroxide 作用下， 以 水 为溶剂， 反应 8.0h， 以92.3%的产率得到(9ci)-2-(1H-1,2,4-噻唑-1-甲基)-1H-苯并咪唑
  参考文献：
  名称：

  Synthesis, Crystal Structure, Photoluminescent, and Electrochemical Properties of a Novel 2-D silver(I) Coordination Polymer with 1H-1,2,4-Triazole-1-Methylene-1H-Benzimidazole-1-Acetic Acid

  摘要：

  合成了一种新的Ag(I)配合物[AgL]n（HL = 1H-1,2,4-三唑-1-亚甲基-1H-苯并咪唑-1-乙酸），并通过元素分析、红外光谱进行表征。确定了配合物的X射线晶体结构。该配合物在单斜晶系、空间群 p2(1)/n 中结晶，其中 a = 10.418(4) Å、b = 8.526(3) Å、c = 14.319(5) Å、β = 105.700(5)°、V = 1224.3(8) Å3, Z = 4. 该复合物具有二维基序。配合物和游离配体在室温下显示光致发光。观察到该配合物的准可逆氧化还原对。合成了一种新的Ag(I)络合物[AgL]n（HL = 1H-1,2,4-三唑-1-亚甲基-1H-苯并咪唑-1-乙酸），并通过元素分析、红外光谱和X射线晶体结构分析。

  DOI：

  10.1007/s10870-011-0001-2

文献信息

• Syntheses, Structures and Luminescence Properties of Two Cd(II) Complexes Based on 2-((1H-1,2,4-Triazol-1-yl)methyl)-1H-benzimidazole and Aromatic Polycarboxylate Ligands
  作者：Xiuxiu Wang、Xiao Han、Qiao、Guanghua Jin、Xiangru Meng

  DOI：10.5560/znb.2012-0159

  日期：2012.8.1

  Two new Cd(II) complexes, [Cd(m-bdc)(tmb)(H₂O)]·CH₃OH}_n (1) and [Cd(t-bdc)(tmb)(H₂O)] ·2H₂O·DMF}_n (2), have been prepared by using 2-((1H-1,2,4-triazol-1-yl)methyl)-1Hbenzimidazole (tmb) as a ligand in the presence of 1,3-benzenedicarboxylic acid (m-H₂bdc) or 1,4-benzenedicarboxylic acid (t-H₂bdc). Single-crystal X-ray diffraction exhibits that complex 1 displays a 2D structure constructed by tmb ligands in trans conformation and carboxylate groups in a chelating mode. The 2D structure of complex 2is different from that of 1, in that the tmb ligands are in cis conformation, and the carboxylate groups are in both unidentate or chelating coordination mode at the Cd(II) centers. The luminescence properties of 1and 2in the solid state at room temperature have been studied

  通过使用 2-((1H-1,2、1,3-苯二甲酸（m-H2bdc）或 1,4-苯二甲酸（t-H2bdc）为配体，制备了 2-((1H-1,2,4-三唑-1-基)甲基)-1H-苯并咪唑（tmb）。单晶 X 射线衍射显示，复合物 1 显示了由反式构象的 tmb 配体和螯合模式的羧酸基团构建的二维结构。复合物 2 的二维结构与复合物 1 不同，tmb 配体呈顺式构象，而羧酸基团在镉(II)中心的配位模式为未识别配位或螯合配位。研究了 1 和 2 在室温下固态的发光特性
• Synthesis, Crystal Structure, Photoluminescent, and Electrochemical Properties of a Novel 2-D silver(I) Coordination Polymer with 1H-1,2,4-Triazole-1-Methylene-1H-Benzimidazole-1-Acetic Acid
  作者：Jia-Cheng Liu、Jing Cao、Wen-Ting Deng、Bao-Hua Chen

  DOI：10.1007/s10870-011-0001-2

  日期：2011.6

  A new Ag(I) complex [AgL]n (HL = 1H-1,2,4-triazole-1-methylene-1H-benzimidazole-1-acetic acid) was synthesized, and characterized by elemental analysis, IR spectra. The X-ray crystal structure of the complex was determined. The complex crystallizes in the Monoclinic system, space group p2(1)/n with a = 10.418(4) Å, b = 8.526(3) Å, c = 14.319(5) Å, β = 105.700(5)°, V = 1224.3(8) Å3, Z = 4. The complex has two-dimensional motif. The complex and free ligand display photoluminescence at room temperature. A quasi-reversible redox couple for the complex is observed. A new Ag(I) complex [AgL]n (HL = 1H-1,2,4-triazole-1-methylene-1H-benzimidazole-1-acetic acid) was synthesized, characterized by elemental analysis, IR spectra, and the X-ray crystal structure analysis.

  合成了一种新的Ag(I)配合物[AgL]n（HL = 1H-1,2,4-三唑-1-亚甲基-1H-苯并咪唑-1-乙酸），并通过元素分析、红外光谱进行表征。确定了配合物的X射线晶体结构。该配合物在单斜晶系、空间群 p2(1)/n 中结晶，其中 a = 10.418(4) Å、b = 8.526(3) Å、c = 14.319(5) Å、β = 105.700(5)°、V = 1224.3(8) Å3, Z = 4. 该复合物具有二维基序。配合物和游离配体在室温下显示光致发光。观察到该配合物的准可逆氧化还原对。合成了一种新的Ag(I)络合物[AgL]n（HL = 1H-1,2,4-三唑-1-亚甲基-1H-苯并咪唑-1-乙酸），并通过元素分析、红外光谱和X射线晶体结构分析。
• Syntheses, crystal structures, and fluorescent properties of two 2-D Cd(II) complexes based on 2-((1<i>H</i>-1,2,4-triazol-1-yl)methyl)-1<i>H</i>-benzimidazole and 1,2,4,5-benzenetetracarboxylate
  作者：Xiao Han、Xiuxiu Wang、Guanghua Jin、Xiangru Meng

  DOI：10.1080/00958972.2013.769210

  日期：2013.3.1

  Two complexes formulated as [Cd(btec)(0.5)(tmb)H2O]center dot 4H(2)O}(n) (1) and [Cd(H(2)btec)(tmb)(H2O)]center dot 2H(2)O}(n) (2) (H(4)btec=1,2,4,5-benzenetetracarboxylic acid, tmb=2-((1H-1,2,4-triazol-1-yl)methyl)-1H-benzimidazole) have been synthesized and characterized by elemental analysis, IR, and single crystal X-ray diffraction. Single crystal X-ray diffraction shows that 1 has a 2-D layer structure in which tmb bridges and all of the carboxylates from 1,2,4,5-benzenetetracarboxylate chelate. In 2 Cd(II) ions are bridged by monodentate carboxylates leading to a 2-D layer structure with all tmb ligands coordinated monodentate to Cd(II), hanging at two sides of the layers. Complexes 1 and 2 are further extended to 3-D supramolecular structures by hydrogen bonding interactions. Luminescent properties have been investigated in the solid state at room temperature.
• Jin, Guanghua; Yang, Yang; Zhou, Xiaoli, Zeitschrift fur Naturforschung, B: Chemical Sciences, 2012, vol. 67, # 1, p. 29 - 35
  作者：Jin, Guanghua、Yang, Yang、Zhou, Xiaoli、Meng, Xiangru

  DOI：——

  日期：——
• PEPTIDOMIMETIC MODULATORS OF CELL ADHESION
  申请人：Gour J. Barbara

  公开号：US20080081831A1

  公开（公告）日：2008-04-03

  Peptidomimetics of cyclic peptides, and compositions comprising such peptidomimetics are provided. The peptidomimetics have a three-dimensional structure that is substantially similar to a three-dimensional structure of a cyclic peptide that comprises a cadherin cell adhesion recognition sequence HAV. Methods for using such peptidomimetics for modulating cadherin-mediated cell adhesion in a variety of contexts are also provided.