A1AI5

1-(3-chlorophenyl)-2-(2H-tetrazol-5-yl)ethan-1-one

Created:	2024-03-31
Last modified:	2025-08-27

Find Related PDB Entry
1 entries where A1AI5 is found as a standalone ligand

Find related ligands:

Similar Ligands (Stereospecific) Similar Ligands (including Stereoisomers) Similar Ligands (Quick Screen) Similar Ligands (Substructure Stereospecific) Similar Ligands (Substructure including Stereoisomers)

Chemical Details
Formal Charge	0
Atom Count	22
Chiral Atom Count	0
Bond Count	23
Aromatic Bond Count	11

2D diagram of A1AI5

Toggle Hydrogen Toggle Labels

Chemical Component Summary
Name	1-(3-chlorophenyl)-2-(2H-tetrazol-5-yl)ethan-1-one
Systematic Name (OpenEye OEToolkits)	1-(3-chlorophenyl)-2-(2~{H}-1,2,3,4-tetrazol-5-yl)ethanone
Formula	C₉ H₇ Cl N₄ O
Molecular Weight	222.631
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(Cc1n[NH]nn1)c1cccc(Cl)c1
SMILES	CACTVS	3.385	Clc1cccc(c1)C(=O)Cc2n[nH]nn2
SMILES	OpenEye OEToolkits	2.0.7	c1cc(cc(c1)Cl)C(=O)Cc2n[nH]nn2
Canonical SMILES	CACTVS	3.385	Clc1cccc(c1)C(=O)Cc2n[nH]nn2
Canonical SMILES	OpenEye OEToolkits	2.0.7	c1cc(cc(c1)Cl)C(=O)Cc2n[nH]nn2
InChI	InChI	1.06	InChI=1S/C9H7ClN4O/c10-7-3-1-2-6(4-7)8(15)5-9-11-13-14-12-9/h1-4H,5H2,(H,11,12,13,14)
InChIKey	InChI	1.06	ABPAVOQJRPASKZ-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.