ISDA: 8JVL

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: V5L

IUPAC Name: 1-(4-methoxyphenyl)-1,2,3,4-tetrazole

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: c1ccc(-n2cnnn2)cc1

InChI: InChI=1S/C7H6N4/c1-2-4-7(5-3-1)11-6-8-9-10-11/h1-6H

InChI Key: IYPXPGSELZFFMI-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C8 H8 N4 O

Molecular weight: 176.175

Hydrogen Bond Acceptor: 5

Hydrogen Bond Donor: 0

Rotatable Bonds: 3

Heavy Atoms: 13

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	1-(4-methoxyphenyl)-1,2,3,4-tetrazole

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C8H8N4O/c1-13-8-4-2-7(3-5-8)12-6-9-10-11-12/h2-6H,1H3
InChIKey	InChI	1.06	AIOWTKRICIGKFJ-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	COc1ccc(cc1)n2cnnn2
SMILES	CACTVS	3.385	COc1ccc(cc1)n2cnnn2
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	COc1ccc(cc1)n2cnnn2
SMILES	OpenEye OEToolkits	2.0.7	COc1ccc(cc1)n2cnnn2

Chemical Database Mapping