A1AIN

1-(4-cyclohexylphenyl)-2-(2H-tetrazol-5-yl)ethan-1-one

Created:	2024-03-20
Last modified:	2025-08-27

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1 entries where A1AIN is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	38
Chiral Atom Count	0
Bond Count	40
Aromatic Bond Count	11

2D diagram of A1AIN

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Chemical Component Summary
Name	1-(4-cyclohexylphenyl)-2-(2H-tetrazol-5-yl)ethan-1-one
Systematic Name (OpenEye OEToolkits)	1-(4-cyclohexylphenyl)-2-(2~{H}-1,2,3,4-tetrazol-5-yl)ethanone
Formula	C₁₅ H₁₈ N₄ O
Molecular Weight	270.33
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	c1cc(ccc1C2CCCCC2)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	c1cc(ccc1C2CCCCC2)C(=O)Cc3n[nH]nn3
InChI	InChI	1.06	InChI=1S/C15H18N4O/c20-14(10-15-16-18-19-17-15)13-8-6-12(7-9-13)11-4-2-1-3-5-11/h6-9,11H,1-5,10H2,(H,16,17,18,19)
InChIKey	InChI	1.06	QFOODMQRTJUYEB-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.