ISDA: 6ETW

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: BX5

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

Formal Charge: 1

Type: NON-POLYMER

Substructure

Substruture Type: MurckoScaffold

SMILES: c1nn[nH]n1

InChI: InChI=1S/CH2N4/c1-2-4-5-3-1/h1H,(H,2,3,4,5)

InChI Key: KJUGUADJHNHALS-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C5 H11 N6 O

Molecular weight: 171.180

Hydrogen Bond Acceptor: 4

Hydrogen Bond Donor: 3

Rotatable Bonds: 5

Heavy Atoms: 12

Systematic name

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

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.03	InChI=1S/C5H10N6O/c6-7-5(12)3-1-2-4-8-10-11-9-4/h1-3,6H2,(H,7,12)(H,8,9,10,11)/p+1
InChIKey	InChI	1.03	YTERMGVQHHKOIZ-UHFFFAOYSA-O
SMILES_CANONICAL	CACTVS	3.385	[NH3+]NC(=O)CCCc1n[nH]nn1
SMILES	CACTVS	3.385	[NH3+]NC(=O)CCCc1n[nH]nn1
SMILES_CANONICAL	OpenEye OEToolkits	2.0.6	C(Cc1n[nH]nn1)CC(=O)N[NH3+]
SMILES	OpenEye OEToolkits	2.0.6	C(Cc1n[nH]nn1)CC(=O)N[NH3+]

Chemical Database Mapping

Database	Reference ID
PubChem	137332075