ISDA: 13XP

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1AJ1

IUPAC Name: N-[(1H-imidazol-2-yl)methyl]acetamide

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: c1c[nH]cn1

InChI: InChI=1S/C3H4N2/c1-2-5-3-4-1/h1-3H,(H,4,5)

InChI Key: RAXXELZNTBOGNW-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C6 H9 N3 O

Molecular weight: 139.155

Hydrogen Bond Acceptor: 2

Hydrogen Bond Donor: 2

Rotatable Bonds: 3

Heavy Atoms: 10

Systematic name

Program	Version	Descriptor
ACDLabs	12.01	N-[(1H-imidazol-2-yl)methyl]acetamide
OpenEye OEToolkits	2.0.7	~{N}-(1~{H}-imidazol-2-ylmethyl)ethanamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(C)NCc1ncc[NH]1
InChI	InChI	1.06	InChI=1S/C6H9N3O/c1-5(10)9-4-6-7-2-3-8-6/h2-3H,4H2,1H3,(H,7,8)(H,9,10)
InChIKey	InChI	1.06	SXKAQLCLHGQXHB-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CC(=O)NCc1[nH]ccn1
SMILES	CACTVS	3.385	CC(=O)NCc1[nH]ccn1
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CC(=O)NCc1[nH]ccn1
SMILES	OpenEye OEToolkits	2.0.7	CC(=O)NCc1[nH]ccn1

Chemical Database Mapping