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4,4',4''-(((Nitrilotris(methylene))tris(1H-1,2,3-triazole-4,1-diyl))tris(methylene))tribenzoic acid

  • CAS No. 1093949-56-4

  • Cat. No. CS-0168695
  • Purity≥95%
  • MDL No.None

*For research and further manufacturing use only, not for direct human use.

4,4',4''-(((Nitrilotris(methylene))tris(1H-1,2,3-triazole-4,1-diyl))tris(methylene))tribenzoic acid|CS-0168695

Structure of 1093949-56-4

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General Information

  • CAS No. 1093949-56-4
  • Cat. No. CS-0168695
  • Purity ≥95%
  • MDL No. None
  • Storage 4°C
  • Shipping Room temperature in continental US; may vary elsewhere.
  • Molecular Formula C₃₃H₃₀N₁₀O₆
  • Molecular Weight 662.65
  • Synonym(s) 4,4',4''-((4,4',4''-(Nitrilotris(methylene))tris(1 H-1,2,3-triazole-4,1-diyl))tris(methylene))trib enzoic acid
  • SMILES O=C(C1=CC=C(CN2N=NC(CN(CC3=CN(CC4=CC=C(C(O)=O)C=C4)N=N3)CC5=CN(CC6=CC=C(C(O)=O)C=C6)N=N5)=C2)C=C1)O

Description

This triazolyl-functionalized benzoic acid derivative integrates three rigid, electron-deficient aromatic cores linked via nitrile-bridged triazole spacers, enabling robust coordination in supramolecular architectures. The extended π-system enhances structural rigidity and facilitates predictable assembly in metal-organic frameworks or molecular recognition systems.

Application

4,4',4''-(((Nitrilotris(methylene))tris(1H-1,2,3-triazole-4,1-diyl))tris(methylene))tribenzoic acid serves as a versatile multidentate building block for constructing metal–organic frameworks and supramolecular architectures. Its three triazole-functionalized benzoic acid arms enable robust coordination with transition metals and offer high stability under ambient conditions. The molecule facilitates modular synthesis via CuAAC click chemistry and provides excellent solubility and purification ease in standard organic workflows.

Safety Information

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GHS Pictogram :
GHS No : GHS07
Signal Word : Warning
UN#: N/A
Class : N/A
Packing Group : N/A
Hazard Statements : H315-H319
Precautionary Statements : P264-P280-P302+P352-P362+P364

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Computational Chemistry Data

  • TPSA   207.27
  • LogP   2.903
  • H_Acceptors   13
  • H_Donors   3
  • Rotatable_Bonds   15

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