ISDA: 6ETS

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: I1L

IUPAC Name: [2-(2~{H}-1,2,3,4-tetrazol-5-yl)ethanoylamino]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: C3 H7 N6 O

Molecular weight: 143.127

Hydrogen Bond Acceptor: 4

Hydrogen Bond Donor: 3

Rotatable Bonds: 3

Heavy Atoms: 10

Systematic name

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

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.03	InChI=1S/C3H6N6O/c4-5-3(10)1-2-6-8-9-7-2/h1,4H2,(H,5,10)(H,6,7,8,9)/p+1
InChIKey	InChI	1.03	TWKUAKLZOIABHJ-UHFFFAOYSA-O
SMILES_CANONICAL	CACTVS	3.385	[NH3+]NC(=O)Cc1n[nH]nn1
SMILES	CACTVS	3.385	[NH3+]NC(=O)Cc1n[nH]nn1
SMILES_CANONICAL	OpenEye OEToolkits	2.0.6	C(c1n[nH]nn1)C(=O)N[NH3+]
SMILES	OpenEye OEToolkits	2.0.6	C(c1n[nH]nn1)C(=O)N[NH3+]

Chemical Database Mapping

Database	Reference ID
PubChem	137332073