1-[[1-(Pyridin-2-ylmethyl)triazol-4-yl]methoxy]benzotriazole | 1221407-31-3

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 苯并三唑类
• 英文名称: 1-[[1-(Pyridin-2-ylmethyl)triazol-4-yl]methoxy]benzotriazole
• 英文别名: 1-[[1-(pyridin-2-ylmethyl)triazol-4-yl]methoxy]benzotriazole
• CAS: 1221407-31-3
• 化学式: C₁₅H₁₃N₇O
• 分子量: 307.315
• InChiKey: KCKITCVHYOISOX-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.4
• 重原子数：
  23
• 可旋转键数：
  5
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.13
• 拓扑面积：
  83.5
• 氢给体数：
  0
• 氢受体数：
  6

反应信息

• 作为产物：
  描述：

  1-(prop-2-yn-1-yloxy)-1H-benzo[d][1,2,3]triazole 、 2-氯甲基吡啶盐酸盐 在 sodium azide 、 copper(ll) sulfate pentahydrate 、 sodium carbonate 、 sodium ascorbate 作用下， 以 水 、 二甲基亚砜 为溶剂， 反应 24.0h， 以16%的产率得到1-[[1-(Pyridin-2-ylmethyl)triazol-4-yl]methoxy]benzotriazole
  参考文献：
  名称：

  Crystallographic Elucidation of Chiral and Helical Cu(II) Polymers Assembled from a Heterodifunctional 1,2,3-Triazole Ligand

  摘要：

  A left-handed homochiral [CuCl2(L1)](n) (1) and two solvated heterochiral [CuCl2(L1)](n)center dot n(H2O) (2) and [CuBr2(L1)](n)center dot n(MeOH) (3) one-dimensional helical copper(II) coordination polymers have been self-assembled from Cu(II) with an achiral functionalized 1,2,3-triazole (L1) (L1 = 1-(2-picolyl)-4-(1-(methoxyl)-benzotriazole)-1H-1,2,3-triazole) under different conditions. They have been characterized by single-crystal X-ray diffraction (XRD) analysis. Complexes 2 and 3 have been further analyzed by powder XRD, thermogravimetric analysis, and electron paramagnetic resonance. Different conformational twists of the ligand skeleton result in different chiral organizations - a large torsional twist (C-C-O-N) of similar to 59.4 degrees in 1 results in a large screw-pitch of similar to 45.2 angstrom, whereas a small twist of similar to 6.2 degrees in 2 and 6.7 degrees in 3 results in a short screw-pitch of similar to 7.6 and 8.1 angstrom, respectively. The effect of the lattice solvates (H2O and MeOH) on the change of helical structures has also been described.

  DOI：

  10.1021/cg901327m

文献信息

• Crystallographic Elucidation of Chiral and Helical Cu(II) Polymers Assembled from a Heterodifunctional 1,2,3-Triazole Ligand
  作者：Shi-Qiang Bai、Somying Leelasubcharoen、Xin Chen、Lip Lin Koh、Jing-Lin Zuo、T. S. Andy Hor

  DOI：10.1021/cg901327m

  日期：2010.4.7

  A left-handed homochiral [CuCl2(L1)](n) (1) and two solvated heterochiral [CuCl2(L1)](n)center dot n(H2O) (2) and [CuBr2(L1)](n)center dot n(MeOH) (3) one-dimensional helical copper(II) coordination polymers have been self-assembled from Cu(II) with an achiral functionalized 1,2,3-triazole (L1) (L1 = 1-(2-picolyl)-4-(1-(methoxyl)-benzotriazole)-1H-1,2,3-triazole) under different conditions. They have been characterized by single-crystal X-ray diffraction (XRD) analysis. Complexes 2 and 3 have been further analyzed by powder XRD, thermogravimetric analysis, and electron paramagnetic resonance. Different conformational twists of the ligand skeleton result in different chiral organizations - a large torsional twist (C-C-O-N) of similar to 59.4 degrees in 1 results in a large screw-pitch of similar to 45.2 angstrom, whereas a small twist of similar to 6.2 degrees in 2 and 6.7 degrees in 3 results in a short screw-pitch of similar to 7.6 and 8.1 angstrom, respectively. The effect of the lattice solvates (H2O and MeOH) on the change of helical structures has also been described.