ISDA: 7INA

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1CON

IUPAC Name: 2-{[5-(trifluoromethyl)pyridin-2-yl]sulfanyl}acetamide

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: c1ccncc1

InChI: InChI=1S/C5H5N/c1-2-4-6-5-3-1/h1-5H

InChI Key: JUJWROOIHBZHMG-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C8 H7 F3 N2 O S

Molecular weight: 236.214

Hydrogen Bond Acceptor: 3

Hydrogen Bond Donor: 1

Rotatable Bonds: 3

Heavy Atoms: 15

Systematic name

Program	Version	Descriptor
ACDLabs	14.52	2-{[5-(trifluoromethyl)pyridin-2-yl]sulfanyl}acetamide
OpenEye OEToolkits	3.1.0.0	2-[5-(trifluoromethyl)pyridin-2-yl]sulfanylethanamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	FC(F)(F)c1cnc(SCC(N)=O)cc1
InChI	InChI	1.06	InChI=1S/C8H7F3N2OS/c9-8(10,11)5-1-2-7(13-3-5)15-4-6(12)14/h1-3H,4H2,(H2,12,14)
InChIKey	InChI	1.06	HJKVQHZKQXISQW-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	NC(=O)CSc1ccc(cn1)C(F)(F)F
SMILES	CACTVS	3.385	NC(=O)CSc1ccc(cn1)C(F)(F)F
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	c1cc(ncc1C(F)(F)F)SCC(=O)N
SMILES	OpenEye OEToolkits	3.1.0.0	c1cc(ncc1C(F)(F)F)SCC(=O)N

Chemical Database Mapping

Database	Reference ID
PubChem	2727805
SureChEMBL	5717582