ISDA: 32RY

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1KEY

IUPAC Name: 7-methyl-~{N}-[(4-methylphenyl)methyl]-[1,2,4]triazolo[4,3-a]pyrimidin-5-amine

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: c1ccc(CNc2ccnc3nncn23)cc1

InChI: InChI=1S/C12H11N5/c1-2-4-10(5-3-1)8-14-11-6-7-13-12-16-15-9-17(11)12/h1-7,9,14H,8H2

InChI Key: WKUYBEFNWLUYNL-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C14 H15 N5

Molecular weight: 253.302

Hydrogen Bond Acceptor: 5

Hydrogen Bond Donor: 1

Rotatable Bonds: 5

Heavy Atoms: 19

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	7-methyl-~{N}-[(4-methylphenyl)methyl]-[1,2,4]triazolo[4,3-a]pyrimidin-5-amine

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C14H15N5/c1-10-3-5-12(6-4-10)8-15-13-7-11(2)17-14-18-16-9-19(13)14/h3-7,9,15H,8H2,1-2H3
InChIKey	InChI	1.06	PECYXUKVHSOWJS-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Cc1ccc(CNc2cc(C)nc3nncn23)cc1
SMILES	CACTVS	3.385	Cc1ccc(CNc2cc(C)nc3nncn23)cc1
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	Cc1ccc(cc1)CNc2cc(nc3n2cnn3)C
SMILES	OpenEye OEToolkits	2.0.7	Cc1ccc(cc1)CNc2cc(nc3n2cnn3)C