ISDA: 6H10

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: FJ8

IUPAC Name: ~{N}-[(~{E})-(4-methylphenyl)methylideneamino]-2-(2~{H}-1,2,3,4-tetrazol-5-yl)ethanamide

Formal Charge: 0

Type: NON-POLYMER

Substructure

Substruture Type: MurckoScaffold

SMILES: O=C(Cc1nn[nH]n1)N/N=C/c1ccccc1

InChI: InChI=1S/C10H10N6O/c17-10(6-9-12-15-16-13-9)14-11-7-8-4-2-1-3-5-8/h1-5,7H,6H2,(H,14,17)(H,12,13,15,16)/b11-7+

InChI Key: ZQHIVLURVSMZDO-YRNVUSSQSA-N

Physiochemical Descriptor:

Formula: C11 H12 N6 O

Molecular weight: 244.253

Hydrogen Bond Acceptor: 5

Hydrogen Bond Donor: 2

Rotatable Bonds: 5

Heavy Atoms: 18

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.6	~{N}-[(~{E})-(4-methylphenyl)methylideneamino]-2-(2~{H}-1,2,3,4-tetrazol-5-yl)ethanamide

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.03	InChI=1S/C11H12N6O/c1-8-2-4-9(5-3-8)7-12-15-11(18)6-10-13-16-17-14-10/h2-5,7H,6H2,1H3,(H,15,18)(H,13,14,16,17)/b12-7+
InChIKey	InChI	1.03	CVRGHXWTBXFGAR-KPKJPENVSA-N
SMILES_CANONICAL	CACTVS	3.385	Cc1ccc(cc1)/C=N/NC(=O)Cc2n[nH]nn2
SMILES	CACTVS	3.385	Cc1ccc(cc1)C=NNC(=O)Cc2n[nH]nn2
SMILES_CANONICAL	OpenEye OEToolkits	2.0.6	Cc1ccc(cc1)/C=N/NC(=O)Cc2n[nH]nn2
SMILES	OpenEye OEToolkits	2.0.6	Cc1ccc(cc1)C=NNC(=O)Cc2n[nH]nn2

Chemical Database Mapping

Database	Reference ID
PubChem	145945994