ISDA: 6F5T

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: CQK

IUPAC Name: ~{N}-oxidanyl-4-(2~{H}-1,2,3,4-tetrazol-5-yl)pyridine-2-carboxamide

Formal Charge: 0

Type: NON-POLYMER

Substructure

Substruture Type: MurckoScaffold

SMILES: c1cc(-c2nn[nH]n2)ccn1

InChI: InChI=1S/C6H5N5/c1-3-7-4-2-5(1)6-8-10-11-9-6/h1-4H,(H,8,9,10,11)

InChI Key: JMILUUVWLRKJFB-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C7 H6 N6 O2

Molecular weight: 206.162

Hydrogen Bond Acceptor: 6

Hydrogen Bond Donor: 3

Rotatable Bonds: 3

Heavy Atoms: 15

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.6	~{N}-oxidanyl-4-(2~{H}-1,2,3,4-tetrazol-5-yl)pyridine-2-carboxamide

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.03	InChI=1S/C7H6N6O2/c14-7(11-15)5-3-4(1-2-8-5)6-9-12-13-10-6/h1-3,15H,(H,11,14)(H,9,10,12,13)
InChIKey	InChI	1.03	ICLVJVGNXROVLL-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	ONC(=O)c1cc(ccn1)c2n[nH]nn2
SMILES	CACTVS	3.385	ONC(=O)c1cc(ccn1)c2n[nH]nn2
SMILES_CANONICAL	OpenEye OEToolkits	2.0.6	c1cnc(cc1c2n[nH]nn2)C(=O)NO
SMILES	OpenEye OEToolkits	2.0.6	c1cnc(cc1c2n[nH]nn2)C(=O)NO

Chemical Database Mapping

Database	Reference ID
ChEMBL	CHEMBL5619059
PubChem	135567437