XIW

4-(5-(4-aminophenyl)-2H-1,2,3-triazol-4-yl)benzoic acid

Created:	2023-11-02
Last modified:	2024-11-13

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1 entries where XIW is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	33
Chiral Atom Count	0
Bond Count	35
Aromatic Bond Count	17

2D diagram of XIW

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Chemical Component Summary
Name	4-(5-(4-aminophenyl)-2H-1,2,3-triazol-4-yl)benzoic acid
Synonyms	4-[5-(4-aminophenyl)-2H-1,2,3-triazol-4-yl]benzoic acid
Systematic Name (OpenEye OEToolkits)	4-[5-(4-aminophenyl)-2~{H}-1,2,3-triazol-4-yl]benzoic acid
Formula	C₁₅ H₁₂ N₄ O₂
Molecular Weight	280.281
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	CACTVS	3.385	Nc1ccc(cc1)c2n[nH]nc2c3ccc(cc3)C(O)=O
SMILES	OpenEye OEToolkits	2.0.7	c1cc(ccc1c2c(n[nH]n2)c3ccc(cc3)N)C(=O)O
Canonical SMILES	CACTVS	3.385	Nc1ccc(cc1)c2n[nH]nc2c3ccc(cc3)C(O)=O
Canonical SMILES	OpenEye OEToolkits	2.0.7	c1cc(ccc1c2c(n[nH]n2)c3ccc(cc3)N)C(=O)O
InChI	InChI	1.06	InChI=1S/C15H12N4O2/c16-12-7-5-10(6-8-12)14-13(17-19-18-14)9-1-3-11(4-2-9)15(20)21/h1-8H,16H2,(H,20,21)(H,17,18,19)
InChIKey	InChI	1.06	BGIRWVZOLYIMLA-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
PubChem	172419903

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