(Z)-1-(5-(4-FLUOROBENZYL)FURAN-2-YL)-3-HYDROXY-3-(1H-1,2,4-TRIAZOL-3-YL)PROP-2-EN-1-ONE

/static/temp/default.svg Search structure
Molecule Category Free-form
Source Gaulton A, Kale N, van Westen GJ, Bellis LJ, Bento AP, Davies M, Hersey A, Papadatos G, Forster M, Wege P, Overington JP. A large-scale crop protection bioassay data set. Sci Data. 2015 Jul 7;2:150032. Read more ...

Structure

InChI Key HFHDGHOGHWXXDT-ZSOIEALJSA-N
Smiles O\C(=C/C(=O)c1oc(Cc2ccc(F)cc2)cc1)\c3nc[nH]n3
InChI
InChI=1S/C16H12FN3O3/c17-11-3-1-10(2-4-11)7-12-5-6-15(23-12)13(21)8-14(22)16-18-9-19-20-16/h1-6,8-9,22H,7H2,(H,18,19,20)/b14-8-

Physicochemical Descriptors

Property Name Value
Molecular Formula C16H12FN3O3
Molecular Weight 313.28
AlogP 2.47
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 5.0
Polar Surface Area 92.01
Molecular species NEUTRAL
Aromatic Rings 3.0
Heavy Atoms 23.0

Cross References

Resources Reference
ChEMBL CHEMBL218227
PubChem 6451047
SureChEMBL SCHEMBL10070153
CONTENTS