(E)-METHYL 2-(2-((1-(4-CHLORO-2-FLUORO-5-(METHYLSULFONAMIDO)PHENYL)-3-METHYL-5-OXO-1H-1,2,4-TRIAZOL-4(5H)-YL)METHYL)PHENYL)-3-METHOXYACRYLATE

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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 DNTWICAGAZKQSE-FOWTUZBSSA-N
Smiles CO\C=C(\C(=O)OC)/c1ccccc1CN2C(=NN(C2=O)c3cc(NS(=O)(=O)C)c(Cl)cc3F)C
InChI
InChI=1S/C22H22ClFN4O6S/c1-13-25-28(20-10-19(26-35(4,31)32)17(23)9-18(20)24)22(30)27(13)11-14-7-5-6-8-15(14)16(12-33-2)21(29)34-3/h5-10,12,26H,11H2,1-4H3/b16-12+

Physicochemical Descriptors

Property Name Value
Molecular Formula C22H22ClFN4O6S
Molecular Weight 524.95
AlogP 2.3
Hydrogen Bond Acceptor 7.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 9.0
Polar Surface Area 125.98
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 35.0

Cross References

Resources Reference
ChEMBL CHEMBL2271753
PubChem 76334220
CONTENTS