ETHYL 2-(4-(2-CHLORO-5-(4-(DIFLUOROMETHYL)-3-METHYL-5-OXO-4,5-DIHYDRO-1H-1,2,4-TRIAZOL-1-YL)-4-FLUOROPHENOXY)PHENOXY)ACETATE

/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 ZARGKXDSRSPVFK-UHFFFAOYSA-N
Smiles CCOC(=O)COc1ccc(Oc2cc(N3N=C(C)N(C(F)F)C3=O)c(F)cc2Cl)cc1
InChI
InChI=1S/C20H17ClF3N3O5/c1-3-30-18(28)10-31-12-4-6-13(7-5-12)32-17-9-16(15(22)8-14(17)21)27-20(29)26(19(23)24)11(2)25-27/h4-9,19H,3,10H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C20H17ClF3N3O5
Molecular Weight 471.81
AlogP 4.49
Hydrogen Bond Acceptor 6.0
Number of Rotational Bond 9.0
Polar Surface Area 80.67
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 32.0

Cross References

Resources Reference
ChEMBL CHEMBL2289432
PubChem 76309369
CONTENTS