A1AIU

1-([1,1'-biphenyl]-4-yl)-2-(2H-tetrazol-5-yl)ethan-1-one

Created:	2024-03-25
Last modified:	2025-08-27

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1 entries where A1AIU is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	32
Chiral Atom Count	0
Bond Count	34
Aromatic Bond Count	17

2D diagram of A1AIU

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Chemical Component Summary
Name	1-([1,1'-biphenyl]-4-yl)-2-(2H-tetrazol-5-yl)ethan-1-one
Systematic Name (OpenEye OEToolkits)	1-(4-phenylphenyl)-2-(2~{H}-1,2,3,4-tetrazol-5-yl)ethanone
Formula	C₁₅ H₁₂ N₄ O
Molecular Weight	264.282
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(Cc1n[NH]nn1)c1ccc(cc1)c1ccccc1
SMILES	CACTVS	3.385	O=C(Cc1n[nH]nn1)c2ccc(cc2)c3ccccc3
SMILES	OpenEye OEToolkits	2.0.7	c1ccc(cc1)c2ccc(cc2)C(=O)Cc3n[nH]nn3
Canonical SMILES	CACTVS	3.385	O=C(Cc1n[nH]nn1)c2ccc(cc2)c3ccccc3
Canonical SMILES	OpenEye OEToolkits	2.0.7	c1ccc(cc1)c2ccc(cc2)C(=O)Cc3n[nH]nn3
InChI	InChI	1.06	InChI=1S/C15H12N4O/c20-14(10-15-16-18-19-17-15)13-8-6-12(7-9-13)11-4-2-1-3-5-11/h1-9H,10H2,(H,16,17,18,19)
InChIKey	InChI	1.06	DBJJJEXQJNIRIY-UHFFFAOYSA-N

RCSB PDB Core Operations are funded by the U.S. National Science Foundation (DBI-2321666), the US Department of Energy (DE-SC0019749), and the National Cancer Institute, National Institute of Allergy and Infectious Diseases, and National Institute of General Medical Sciences of the National Institutes of Health under grant R01GM157729.