3-(p-chlorophenyl)-4-amino-5-(2-pyridyl)-1,2,4-triazole | 1418215-97-0

• 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-(p-chlorophenyl)-4-amino-5-(2-pyridyl)-1,2,4-triazole
• 英文别名: 4-amino-3-(p-chlorophenyl)-5-(2-pyridyl)-1,2,4-triazole；3-(4-Chlorophenyl)-5-pyridin-2-yl-1,2,4-triazol-4-amine；3-(4-chlorophenyl)-5-pyridin-2-yl-1,2,4-triazol-4-amine
• CAS: 1418215-97-0
• 化学式: C₁₃H₁₀ClN₅
• 分子量: 271.709
• InChiKey: GEDVAUJGINUTNW-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.1
• 重原子数：
  19
• 可旋转键数：
  2
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  69.6
• 氢给体数：
  1
• 氢受体数：
  4

反应信息

• 作为反应物：
  描述：

  3-(p-chlorophenyl)-4-amino-5-(2-pyridyl)-1,2,4-triazole 、 iron(II) thiocyanate 以 甲醇 为溶剂， 反应 2.0h， 以0.11 g的产率得到trans-[Fe(4-amino-3-(p-chlorophenyl)-5-(2-pyridyl)-1,2,4-triazole)₂(NCS)₂][Fe(4-amino-3-(p-chlorophenyl)-5-(2-pyridyl)-1,2,4-triazole)₂(CH₃OH)₂](NCS)₂
  参考文献：
  名称：

  Coexistence of two distinct axial ligands and their thermo-induced substitution in trans-[FeL2(NCS)2][FeL2(CH3OH)2](NCS)2 (L=4-amino-3-(p-chlorophenyl)-5-(2-pyridyl)-1,2,4-triazole)

  摘要：

  A novel iron(II) complex, trans-[FeL2(NCS)(2)][FeL2(CH3OH)(2)](NCS)(2) (1) with 4-amino-3-(p-chlorophenyl)-5-(2-pyridyl)-1,2,4-triazole (L) has been successfully synthesized and characterized. X-ray crystallography analysis shows that 1 is the first example in the mononuclear triazole-based complexes consisting of two distinct molecules: trans-[FeL2(NCS)(2)] and trans-[FeL2(CH3OH)(2)](NCS)(2) with each octahedral iron(II) center coordinated axial by two NCS- ions in Fe1 but two MeOH molecules in Fe2. Moreover, 1 can lose two MeOH molecules at 220 degrees C to form trans-[FeL2(NCS)(2)] (2) which can be transformed to 1 when recrystallizing 2 in methanol. Both 1 and 2 are high-spin species in the range of 1.8-300 K. (C) 2012 Elsevier B.V. All rights reserved.

  DOI：

  10.1016/j.inoche.2012.11.022
• 作为产物：
  描述：

  2-吡啶甲酰肼 在 吡啶 、 氯化亚砜 、 肼 作用下， 以 二氯甲烷 、 甲苯 为溶剂， 反应 28.0h， 生成 3-(p-chlorophenyl)-4-amino-5-(2-pyridyl)-1,2,4-triazole
  参考文献：
  名称：

  Synthesis and crystal structural characterization of two new 3,5-disubstituted 4-amino-1,2,4-triazoles

  摘要：

  摘要：本文合成了两种新的不对称3-(p-R-苯基)-4-氨基-5-(2-吡啶基)-1,2,4-三唑（3a，R = CH3和3b，R = OCH3），收率分别为58%和69%。化合物3a和3b通过FT-IR、1H NMR、ESI-MS光谱和元素分析进行了表征。此外，它们的分子和晶体结构通过单晶X射线分析确定了。

  DOI：

  10.1515/hc-2014-0079

文献信息

• Synthesis and crystal structural characterization of two new 3,5-disubstituted 4-amino-1,2,4-triazoles
  作者：Xin He、Bin Li、Lang Chen、Xuan Shen、Dun-Ru Zhu

  DOI：10.1515/hc-2014-0079

  日期：2014.8.1

  Two new asymmetrical 3-(p-R-phenyl)-4-amino-5-(2-pyridyl)-1,2,4-triazoles (3a, R = CH₃ and 3b, R = OCH₃) were synthesized with a yield of 58% and 69%, respectively. The compounds 3a and 3b were characterized with FT-IR, ¹H NMR, ESI-MS spectra, and elemental analysis. Additionally, their molecular and crystal structures were determined by single crystal X-ray analysis.

  摘要：本文合成了两种新的不对称3-(p-R-苯基)-4-氨基-5-(2-吡啶基)-1,2,4-三唑（3a，R = CH3和3b，R = OCH3），收率分别为58%和69%。化合物3a和3b通过FT-IR、1H NMR、ESI-MS光谱和元素分析进行了表征。此外，它们的分子和晶体结构通过单晶X射线分析确定了。
• Coexistence of two distinct axial ligands and their thermo-induced substitution in trans-[FeL2(NCS)2][FeL2(CH3OH)2](NCS)2 (L=4-amino-3-(p-chlorophenyl)-5-(2-pyridyl)-1,2,4-triazole)
  作者：Lei Wang、Jing-Jing Jiang、Lang Chen、Xuan Shen、Dun-Ru Zhu

  DOI：10.1016/j.inoche.2012.11.022

  日期：2013.2

  A novel iron(II) complex, trans-[FeL2(NCS)(2)][FeL2(CH3OH)(2)](NCS)(2) (1) with 4-amino-3-(p-chlorophenyl)-5-(2-pyridyl)-1,2,4-triazole (L) has been successfully synthesized and characterized. X-ray crystallography analysis shows that 1 is the first example in the mononuclear triazole-based complexes consisting of two distinct molecules: trans-[FeL2(NCS)(2)] and trans-[FeL2(CH3OH)(2)](NCS)(2) with each octahedral iron(II) center coordinated axial by two NCS- ions in Fe1 but two MeOH molecules in Fe2. Moreover, 1 can lose two MeOH molecules at 220 degrees C to form trans-[FeL2(NCS)(2)] (2) which can be transformed to 1 when recrystallizing 2 in methanol. Both 1 and 2 are high-spin species in the range of 1.8-300 K. (C) 2012 Elsevier B.V. All rights reserved.