ISDA: 28LM

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1JZS

IUPAC Name: 4-[4-[(4-butyl-1,2,3-triazol-1-yl)methyl]-2-oxidanyl-phenoxy]-3-fluoranyl-benzaldehyde

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: c1ccc(Oc2ccc(Cn3ccnn3)cc2)cc1

InChI: InChI=1S/C15H13N3O/c1-2-4-14(5-3-1)19-15-8-6-13(7-9-15)12-18-11-10-16-17-18/h1-11H,12H2

InChI Key: DLVTYHCRKGCRQY-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C20 H20 F N3 O3

Molecular weight: 369.390

Hydrogen Bond Acceptor: 6

Hydrogen Bond Donor: 1

Rotatable Bonds: 10

Heavy Atoms: 27

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	4-[4-[(4-butyl-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/C20H20FN3O3/c1-2-3-4-16-12-24(23-22-16)11-14-5-8-20(18(26)10-14)27-19-7-6-15(13-25)9-17(19)21/h5-10,12-13,26H,2-4,11H2,1H3
InChIKey	InChI	1.06	SLLCHZPQDCHDLG-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CCCCc1cn(Cc2ccc(Oc3ccc(C=O)cc3F)c(O)c2)nn1
SMILES	CACTVS	3.385	CCCCc1cn(Cc2ccc(Oc3ccc(C=O)cc3F)c(O)c2)nn1
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CCCCc1cn(nn1)Cc2ccc(c(c2)O)Oc3ccc(cc3F)C=O
SMILES	OpenEye OEToolkits	2.0.7	CCCCc1cn(nn1)Cc2ccc(c(c2)O)Oc3ccc(cc3F)C=O

Chemical Database Mapping

Database	Reference ID
PubChem	178420880