ISDA: 15FR

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1D1S

IUPAC Name: (4R)-N-{[1-(hydroxymethyl)cyclobutyl]methyl}[1,2,4]triazolo[1,5-a]pyridine-5-carboxamide

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: O=C(NCC1CCC1)c1cccc2ncnn12

InChI: InChI=1S/C12H14N4O/c17-12(13-7-9-3-1-4-9)10-5-2-6-11-14-8-15-16(10)11/h2,5-6,8-9H,1,3-4,7H2,(H,13,17)

InChI Key: LQSVDGKRBGJXJV-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C13 H16 N4 O2

Molecular weight: 260.292

Hydrogen Bond Acceptor: 4

Hydrogen Bond Donor: 2

Rotatable Bonds: 4

Heavy Atoms: 19

Systematic name

Program	Version	Descriptor
ACDLabs	14.52	(4R)-N-{[1-(hydroxymethyl)cyclobutyl]methyl}[1,2,4]triazolo[1,5-a]pyridine-5-carboxamide
OpenEye OEToolkits	3.1.0.0	~{N}-[[1-(hydroxymethyl)cyclobutyl]methyl]-[1,2,4]triazolo[1,5-a]pyridine-5-carboxamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	OCC1(CCC1)CNC(=O)c1cccc2ncnn12
InChI	InChI	1.06	InChI=1S/C13H16N4O2/c18-8-13(5-2-6-13)7-14-12(19)10-3-1-4-11-15-9-16-17(10)11/h1,3-4,9,18H,2,5-8H2,(H,14,19)
InChIKey	InChI	1.06	CWBGDUVYKABHMB-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	OCC1(CCC1)CNC(=O)c2cccc3ncnn23
SMILES	CACTVS	3.385	OCC1(CCC1)CNC(=O)c2cccc3ncnn23
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	c1cc(n2c(c1)ncn2)C(=O)NCC3(CCC3)CO
SMILES	OpenEye OEToolkits	3.1.0.0	c1cc(n2c(c1)ncn2)C(=O)NCC3(CCC3)CO