ISDA: 31HD

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1J9W

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

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: c1ccc2c(c1)oc1cc(-n3ccnn3)ccc12

InChI: InChI=1S/C14H9N3O/c1-2-4-13-11(3-1)12-6-5-10(9-14(12)18-13)17-8-7-15-16-17/h1-9H

InChI Key: ZLJJIODHLFLMEF-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C18 H16 N4 O3

Molecular weight: 336.345

Hydrogen Bond Acceptor: 5

Hydrogen Bond Donor: 1

Rotatable Bonds: 4

Heavy Atoms: 25

Systematic name

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

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C18H16N4O3/c1-11(23)19-9-12-10-22(21-20-12)15-8-17-14(7-18(15)24-2)13-5-3-4-6-16(13)25-17/h3-8,10H,9H2,1-2H3,(H,19,23)
InChIKey	InChI	1.06	IUEDEBDEGSKKIX-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	COc1cc2c(oc3ccccc23)cc1n4cc(CNC(C)=O)nn4
SMILES	CACTVS	3.385	COc1cc2c(oc3ccccc23)cc1n4cc(CNC(C)=O)nn4
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CC(=O)NCc1cn(nn1)c2cc3c(cc2OC)c4ccccc4o3
SMILES	OpenEye OEToolkits	2.0.7	CC(=O)NCc1cn(nn1)c2cc3c(cc2OC)c4ccccc4o3