ISDA: 9VQV

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1ETA

IUPAC Name: ~{N}-(4-ethylphenyl)-2-[(4-ethyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]ethanamide

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: O=C(CSc1nnc(-c2cccnc2)[nH]1)Nc1ccccc1

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

InChI Key: HPEIJTCNFVAYEW-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C19 H21 N5 O S

Molecular weight: 367.468

Hydrogen Bond Acceptor: 6

Hydrogen Bond Donor: 1

Rotatable Bonds: 9

Heavy Atoms: 26

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	~{N}-(4-ethylphenyl)-2-[(4-ethyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]ethanamide

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C19H21N5OS/c1-3-14-7-9-16(10-8-14)21-17(25)13-26-19-23-22-18(24(19)4-2)15-6-5-11-20-12-15/h5-12H,3-4,13H2,1-2H3,(H,21,25)
InChIKey	InChI	1.06	UWCCKVJVOHTHAF-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CCn1c(SCC(=O)Nc2ccc(CC)cc2)nnc1c3cccnc3
SMILES	CACTVS	3.385	CCn1c(SCC(=O)Nc2ccc(CC)cc2)nnc1c3cccnc3
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CCc1ccc(cc1)NC(=O)CSc2nnc(n2CC)c3cccnc3
SMILES	OpenEye OEToolkits	2.0.7	CCc1ccc(cc1)NC(=O)CSc2nnc(n2CC)c3cccnc3

Chemical Database Mapping