ISDA: 28IR

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1JZB

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

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 H16 F N3 O3

Molecular weight: 353.347

Hydrogen Bond Acceptor: 6

Hydrogen Bond Donor: 1

Rotatable Bonds: 7

Heavy Atoms: 26

Systematic name

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

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C19H16FN3O3/c20-15-7-13(11-24)2-5-18(15)26-19-6-1-12(8-17(19)25)9-23-10-16(21-22-23)14-3-4-14/h1-2,5-8,10-11,14,25H,3-4,9H2
InChIKey	InChI	1.06	WGCIQZZIMBEAJZ-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Oc1cc(Cn2cc(nn2)C3CC3)ccc1Oc4ccc(C=O)cc4F
SMILES	CACTVS	3.385	Oc1cc(Cn2cc(nn2)C3CC3)ccc1Oc4ccc(C=O)cc4F
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1cc(c(cc1Cn2cc(nn2)C3CC3)O)Oc4ccc(cc4F)C=O
SMILES	OpenEye OEToolkits	2.0.7	c1cc(c(cc1Cn2cc(nn2)C3CC3)O)Oc4ccc(cc4F)C=O

Chemical Database Mapping

Database	Reference ID
PubChem	178420871