ISDA: 28IO

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1JY9

IUPAC Name: 4-(4-((4-cyclopropyl-1H-1,2,3-triazol-1-yl)methyl)-2-hydroxyphenoxy)benzaldehyde

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: c1ccc(Oc2ccc(Cn3cc(C4CC4)nn3)cc2)cc1

InChI: InChI=1S/C18H17N3O/c1-2-4-16(5-3-1)22-17-10-6-14(7-11-17)12-21-13-18(19-20-21)15-8-9-15/h1-7,10-11,13,15H,8-9,12H2

InChI Key: ORWLQTYPFAQFPC-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C19 H17 N3 O3

Molecular weight: 335.357

Hydrogen Bond Acceptor: 6

Hydrogen Bond Donor: 1

Rotatable Bonds: 7

Heavy Atoms: 25

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	4-[4-[(4-cyclopropyl-1,2,3-triazol-1-yl)methyl]-2-oxidanyl-phenoxy]benzaldehyde

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C19H17N3O3/c23-12-13-1-6-16(7-2-13)25-19-8-3-14(9-18(19)24)10-22-11-17(20-21-22)15-4-5-15/h1-3,6-9,11-12,15,24H,4-5,10H2
InChIKey	InChI	1.06	IRZDPSSSBQRDIO-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Oc1cc(Cn2cc(nn2)C3CC3)ccc1Oc4ccc(C=O)cc4
SMILES	CACTVS	3.385	Oc1cc(Cn2cc(nn2)C3CC3)ccc1Oc4ccc(C=O)cc4
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1cc(ccc1C=O)Oc2ccc(cc2O)Cn3cc(nn3)C4CC4
SMILES	OpenEye OEToolkits	2.0.7	c1cc(ccc1C=O)Oc2ccc(cc2O)Cn3cc(nn3)C4CC4