ISDA: 6LO2

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: EJU

IUPAC Name: 8-[4-[(dimethylamino)methyl]phenyl]-N-[(2-methoxyphenyl)methyl]-[1,2,4]triazolo[4,3-a]pyridin-5-amine

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: c1ccc(CNc2ccc(-c3ccccc3)c3nncn23)cc1

InChI: InChI=1S/C19H16N4/c1-3-7-15(8-4-1)13-20-18-12-11-17(16-9-5-2-6-10-16)19-22-21-14-23(18)19/h1-12,14,20H,13H2

InChI Key: LBHZXWAOCLQUOP-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C23 H25 N5 O

Molecular weight: 387.478

Hydrogen Bond Acceptor: 6

Hydrogen Bond Donor: 1

Rotatable Bonds: 10

Heavy Atoms: 29

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	8-[4-[(dimethylamino)methyl]phenyl]-~{N}-[(2-methoxyphenyl)methyl]-[1,2,4]triazolo[4,3-a]pyridin-5-amine

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.03	InChI=1S/C23H25N5O/c1-27(2)15-17-8-10-18(11-9-17)20-12-13-22(28-16-25-26-23(20)28)24-14-19-6-4-5-7-21(19)29-3/h4-13,16,24H,14-15H2,1-3H3
InChIKey	InChI	1.03	QKLHJAGJPBYRBR-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	COc1ccccc1CNc2ccc(c3ccc(CN(C)C)cc3)c4nncn24
SMILES	CACTVS	3.385	COc1ccccc1CNc2ccc(c3ccc(CN(C)C)cc3)c4nncn24
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CN(C)Cc1ccc(cc1)c2ccc(n3c2nnc3)NCc4ccccc4OC
SMILES	OpenEye OEToolkits	2.0.7	CN(C)Cc1ccc(cc1)c2ccc(n3c2nnc3)NCc4ccccc4OC

Chemical Database Mapping

Database	Reference ID
PubChem	138742282