ISDA: 6ETV

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: BXE

IUPAC Name: [3-(2~{H}-1,2,3,4-tetrazol-5-yl)propanoylamino]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: C4 H9 N6 O

Molecular weight: 157.154

Hydrogen Bond Acceptor: 4

Hydrogen Bond Donor: 3

Rotatable Bonds: 4

Heavy Atoms: 11

Systematic name

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

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.03	InChI=1S/C4H8N6O/c5-6-4(11)2-1-3-7-9-10-8-3/h1-2,5H2,(H,6,11)(H,7,8,9,10)/p+1
InChIKey	InChI	1.03	YTOFZWXGVLOWNC-UHFFFAOYSA-O
SMILES_CANONICAL	CACTVS	3.385	[NH3+]NC(=O)CCc1n[nH]nn1
SMILES	CACTVS	3.385	[NH3+]NC(=O)CCc1n[nH]nn1
SMILES_CANONICAL	OpenEye OEToolkits	2.0.6	C(CC(=O)N[NH3+])c1n[nH]nn1
SMILES	OpenEye OEToolkits	2.0.6	C(CC(=O)N[NH3+])c1n[nH]nn1

Chemical Database Mapping

Database	Reference ID
PubChem	137333960