ISDA: 3AM9

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: FYO

IUPAC Name: 4-[5-(2,6-dioxo-1,2,3,6-tetrahydropyridin-4-yl)-1H-1,2,4-triazol-3-yl]-6-oxo-1,6-dihydropyridine-2-carbonitrile

Formal Charge: 0

Type: NON-POLYMER

Substructure

Substruture Type: MurckoScaffold

SMILES: O=C1C=C(c2nc(-c3cc[nH]c(=O)c3)n[nH]2)CC(=O)N1

InChI: InChI=1S/C12H9N5O3/c18-8-3-6(1-2-13-8)11-15-12(17-16-11)7-4-9(19)14-10(20)5-7/h1-4H,5H2,(H,13,18)(H,14,19,20)(H,15,16,17)

InChI Key: UDYAVPYQPIJILO-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C13 H8 N6 O3

Molecular weight: 296.241

Hydrogen Bond Acceptor: 6

Hydrogen Bond Donor: 3

Rotatable Bonds: 2

Heavy Atoms: 22

Systematic name

Program	Version	Descriptor
ACDLabs	12.01	4-[5-(2,6-dioxo-1,2,3,6-tetrahydropyridin-4-yl)-1H-1,2,4-triazol-3-yl]-6-oxo-1,6-dihydropyridine-2-carbonitrile
OpenEye OEToolkits	1.7.0	4-[5-(2,6-dioxo-3H-pyridin-4-yl)-1H-1,2,4-triazol-3-yl]-6-oxo-1H-pyridine-2-carbonitrile

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C3C=C(c1nc(nn1)C=2C=C(C#N)NC(=O)C=2)CC(=O)N3
SMILES_CANONICAL	CACTVS	3.370	O=C1CC(=CC(=O)N1)c2[nH]nc(n2)C3=CC(=O)NC(=C3)C#N
SMILES	CACTVS	3.370	O=C1CC(=CC(=O)N1)c2[nH]nc(n2)C3=CC(=O)NC(=C3)C#N
SMILES_CANONICAL	OpenEye OEToolkits	1.7.0	C1C(=CC(=O)NC1=O)c2[nH]nc(n2)C3=CC(=O)NC(=C3)C#N
SMILES	OpenEye OEToolkits	1.7.0	C1C(=CC(=O)NC1=O)c2[nH]nc(n2)C3=CC(=O)NC(=C3)C#N
InChI	InChI	1.03	InChI=1S/C13H8N6O3/c14-5-8-1-6(2-9(20)15-8)12-17-13(19-18-12)7-3-10(21)16-11(22)4-7/h1-3H,4H2,(H,15,20)(H,16,21,22)(H,17,18,19)
InChIKey	InChI	1.03	YUNURAZDMHEFGV-UHFFFAOYSA-N

Chemical Database Mapping

Database	Reference ID
PubChem	49867004