ISDA: 9MK6

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1BLW

IUPAC Name: ethyl [(8R)-2-{[(3-methylphenyl)methyl]amino}-7-oxo-4,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]acetate

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: O=c1cc[nH]c2nc(NCc3ccccc3)nn12

InChI: InChI=1S/C12H11N5O/c18-10-6-7-13-12-15-11(16-17(10)12)14-8-9-4-2-1-3-5-9/h1-7H,8H2,(H2,13,14,15,16)

InChI Key: KZJGOVWHNUXMSO-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C17 H19 N5 O3

Molecular weight: 341.364

Hydrogen Bond Acceptor: 7

Hydrogen Bond Donor: 2

Rotatable Bonds: 8

Heavy Atoms: 25

Systematic name

Program	Version	Descriptor
ACDLabs	14.52	ethyl [(8R)-2-{[(3-methylphenyl)methyl]amino}-7-oxo-4,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]acetate
OpenEye OEToolkits	3.1.0.0	ethyl 2-[2-[(3-methylphenyl)methylamino]-7-oxidanylidene-4~{H}-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]ethanoate

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	O=C(OCC)CC1=CC(=O)n2nc(nc2N1)NCc1cccc(C)c1
InChI	InChI	1.06	InChI=1S/C17H19N5O3/c1-3-25-15(24)9-13-8-14(23)22-17(19-13)20-16(21-22)18-10-12-6-4-5-11(2)7-12/h4-8H,3,9-10H2,1-2H3,(H2,18,19,20,21)
InChIKey	InChI	1.06	GXXMCLNUFIIGAQ-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CCOC(=O)CC1=CC(=O)n2nc(NCc3cccc(C)c3)nc2N1
SMILES	CACTVS	3.385	CCOC(=O)CC1=CC(=O)n2nc(NCc3cccc(C)c3)nc2N1
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	CCOC(=O)CC1=CC(=O)n2c(nc(n2)NCc3cccc(c3)C)N1
SMILES	OpenEye OEToolkits	3.1.0.0	CCOC(=O)CC1=CC(=O)n2c(nc(n2)NCc3cccc(c3)C)N1