ISDA: 6ETG

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: BWT

IUPAC Name: [[4-(2~{H}-1,2,3,4-tetrazol-5-yl)phenyl]carbonylamino]azanium

Formal Charge: 1

Type: NON-POLYMER

Substructure

Substruture Type: MurckoScaffold

SMILES: c1ccc(-c2nn[nH]n2)cc1

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

InChI Key: MARUHZGHZWCEQU-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C8 H9 N6 O

Molecular weight: 205.197

Hydrogen Bond Acceptor: 4

Hydrogen Bond Donor: 3

Rotatable Bonds: 3

Heavy Atoms: 15

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.6	[[4-(2~{H}-1,2,3,4-tetrazol-5-yl)phenyl]carbonylamino]azanium

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.03	InChI=1S/C8H8N6O/c9-10-8(15)6-3-1-5(2-4-6)7-11-13-14-12-7/h1-4H,9H2,(H,10,15)(H,11,12,13,14)/p+1
InChIKey	InChI	1.03	CCKNKILAFRZWPA-UHFFFAOYSA-O
SMILES_CANONICAL	CACTVS	3.385	[NH3+]NC(=O)c1ccc(cc1)c2n[nH]nn2
SMILES	CACTVS	3.385	[NH3+]NC(=O)c1ccc(cc1)c2n[nH]nn2
SMILES_CANONICAL	OpenEye OEToolkits	2.0.6	c1cc(ccc1c2n[nH]nn2)C(=O)N[NH3+]
SMILES	OpenEye OEToolkits	2.0.6	c1cc(ccc1c2n[nH]nn2)C(=O)N[NH3+]

Chemical Database Mapping

Database	Reference ID
PubChem	137332072