(E)-METHYL 2-(2-((1-(4-CHLORO-2-FLUORO-5-(PHENYLSULFONAMIDO)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 RFCGICSVYVJSMF-LTGZKZEYSA-N
Smiles CO\C=C(\C(=O)OC)/c1ccccc1CN2C(=NN(C2=O)c3cc(NS(=O)(=O)c4ccccc4)c(Cl)cc3F)C
InChI
InChI=1S/C27H24ClFN4O6S/c1-17-30-33(25-14-24(22(28)13-23(25)29)31-40(36,37)19-10-5-4-6-11-19)27(35)32(17)15-18-9-7-8-12-20(18)21(16-38-2)26(34)39-3/h4-14,16,31H,15H2,1-3H3/b21-16+

Physicochemical Descriptors

Property Name Value
Molecular Formula C27H24ClFN4O6S
Molecular Weight 587.02
AlogP 3.88
Hydrogen Bond Acceptor 7.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 10.0
Polar Surface Area 125.98
Molecular species NEUTRAL
Aromatic Rings 3.0
Heavy Atoms 40.0

Cross References

Resources Reference
ChEMBL CHEMBL2271755
PubChem 76316039
CONTENTS