ISDA: 9VUR

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1ETO

IUPAC Name: ~{N}-[[1-(4-propoxyphenyl)-1,2,3-triazol-4-yl]methyl]ethanesulfonamide

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: c1ccc(-n2ccnn2)cc1

InChI: InChI=1S/C8H7N3/c1-2-4-8(5-3-1)11-7-6-9-10-11/h1-7H

InChI Key: KINVSCCCUSCXTA-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C14 H20 N4 O3 S

Molecular weight: 324.399

Hydrogen Bond Acceptor: 6

Hydrogen Bond Donor: 1

Rotatable Bonds: 10

Heavy Atoms: 22

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	~{N}-[[1-(4-propoxyphenyl)-1,2,3-triazol-4-yl]methyl]ethanesulfonamide

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C14H20N4O3S/c1-3-9-21-14-7-5-13(6-8-14)18-11-12(16-17-18)10-15-22(19,20)4-2/h5-8,11,15H,3-4,9-10H2,1-2H3
InChIKey	InChI	1.06	IGCHEOJPDMTKFS-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CCCOc1ccc(cc1)n2cc(CN[S](=O)(=O)CC)nn2
SMILES	CACTVS	3.385	CCCOc1ccc(cc1)n2cc(CN[S](=O)(=O)CC)nn2
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CCCOc1ccc(cc1)n2cc(nn2)CNS(=O)(=O)CC
SMILES	OpenEye OEToolkits	2.0.7	CCCOc1ccc(cc1)n2cc(nn2)CNS(=O)(=O)CC