ISDA: 9XZD

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: XLH

IUPAC Name: N-(3-{(1S)-1-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]ethyl}phenyl)-6-(trifluoromethyl)pyridine-2-carboxamide

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: O=C(Nc1cccc(CSc2nnc[nH]2)c1)c1ccccn1

InChI: InChI=1S/C15H13N5OS/c21-14(13-6-1-2-7-16-13)19-12-5-3-4-11(8-12)9-22-15-17-10-18-20-15/h1-8,10H,9H2,(H,19,21)(H,17,18,20)

InChI Key: VSCYFSDXNTWTIN-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C18 H16 F3 N5 O S

Molecular weight: 407.413

Hydrogen Bond Acceptor: 6

Hydrogen Bond Donor: 1

Rotatable Bonds: 7

Heavy Atoms: 28

Systematic name

Program	Version	Descriptor
ACDLabs	12.01	N-(3-{(1S)-1-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]ethyl}phenyl)-6-(trifluoromethyl)pyridine-2-carboxamide
OpenEye OEToolkits	2.0.7	~{N}-[3-[(1~{S})-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]-6-(trifluoromethyl)pyridine-2-carboxamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	CC(Sc1nncn1C)c1cccc(NC(=O)c2cccc(n2)C(F)(F)F)c1
InChI	InChI	1.06	InChI=1S/C18H16F3N5OS/c1-11(28-17-25-22-10-26(17)2)12-5-3-6-13(9-12)23-16(27)14-7-4-8-15(24-14)18(19,20)21/h3-11H,1-2H3,(H,23,27)/t11-/m0/s1
InChIKey	InChI	1.06	KRMDQIOMACWOQZ-NSHDSACASA-N
SMILES_CANONICAL	CACTVS	3.385	C[C@H](Sc1nncn1C)c2cccc(NC(=O)c3cccc(n3)C(F)(F)F)c2
SMILES	CACTVS	3.385	C[CH](Sc1nncn1C)c2cccc(NC(=O)c3cccc(n3)C(F)(F)F)c2
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	C[C@@H](c1cccc(c1)NC(=O)c2cccc(n2)C(F)(F)F)Sc3nncn3C
SMILES	OpenEye OEToolkits	2.0.7	CC(c1cccc(c1)NC(=O)c2cccc(n2)C(F)(F)F)Sc3nncn3C

Chemical Database Mapping