ISDA: 9R8Z

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1JDK

IUPAC Name: 1-(1~{H}-imidazol-2-yl)-2-phenyl-diazane

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: c1ccc(NNc2ncc[nH]2)cc1

InChI: InChI=1S/C9H10N4/c1-2-4-8(5-3-1)12-13-9-10-6-7-11-9/h1-7,12H,(H2,10,11,13)

InChI Key: KLHVMSBGCUSIOZ-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C9 H10 N4

Molecular weight: 174.202

Hydrogen Bond Acceptor: 3

Hydrogen Bond Donor: 3

Rotatable Bonds: 3

Heavy Atoms: 13

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	1-(1~{H}-imidazol-2-yl)-2-phenyl-diazane

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C9H10N4/c1-2-4-8(5-3-1)12-13-9-10-6-7-11-9/h1-7,12H,(H2,10,11,13)
InChIKey	InChI	1.06	KLHVMSBGCUSIOZ-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	N(Nc1[nH]ccn1)c2ccccc2
SMILES	CACTVS	3.385	N(Nc1[nH]ccn1)c2ccccc2
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1ccc(cc1)NNc2[nH]ccn2
SMILES	OpenEye OEToolkits	2.0.7	c1ccc(cc1)NNc2[nH]ccn2

Chemical Database Mapping

Database	Reference ID
PubChem	45120834