ISDA: 6H0Z

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: FHQ

IUPAC Name: ~{N}-[(~{E})-(4-bromophenyl)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: C10 H9 Br N6 O

Molecular weight: 309.122

Hydrogen Bond Acceptor: 5

Hydrogen Bond Donor: 2

Rotatable Bonds: 4

Heavy Atoms: 18

Systematic name

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

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.03	InChI=1S/C10H9BrN6O/c11-8-3-1-7(2-4-8)6-12-15-10(18)5-9-13-16-17-14-9/h1-4,6H,5H2,(H,15,18)(H,13,14,16,17)/b12-6+
InChIKey	InChI	1.03	JWJFYTRXLSOUEZ-WUXMJOGZSA-N
SMILES_CANONICAL	CACTVS	3.385	Brc1ccc(cc1)/C=N/NC(=O)Cc2n[nH]nn2
SMILES	CACTVS	3.385	Brc1ccc(cc1)C=NNC(=O)Cc2n[nH]nn2
SMILES_CANONICAL	OpenEye OEToolkits	2.0.6	c1cc(ccc1/C=N/NC(=O)Cc2n[nH]nn2)Br
SMILES	OpenEye OEToolkits	2.0.6	c1cc(ccc1C=NNC(=O)Cc2n[nH]nn2)Br

Chemical Database Mapping

Database	Reference ID
PubChem	9563325