3-((4-CHLORO-3-METHYLPHENOXY)METHYL)-1-((3-CHLORO-4-FLUOROPHENYLAMINO)METHYL)-4-((5-(2,4-DICHLOROPHENYL)FURAN-2-YL)METHYLENEAMINO)-1H-1,2,4-TRIAZOLE-5(4H)-THIONE

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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 FYXCFJRWBWWNPX-JAVXJAORSA-N
Smiles Cc1cc(OCC2=NN(CNc3ccc(F)c(Cl)c3)C(=S)N2\N=C\c4oc(cc4)c5ccc(Cl)cc5Cl)ccc1Cl
InChI
InChI=1S/C28H20Cl4FN5O2S/c1-16-10-19(4-7-22(16)30)39-14-27-36-37(15-34-18-3-8-25(33)24(32)12-18)28(41)38(27)35-13-20-5-9-26(40-20)21-6-2-17(29)11-23(21)31/h2-13,34H,14-15H2,1H3/b35-13+

Physicochemical Descriptors

Property Name Value
Molecular Formula C28H20Cl4FN5O2S
Molecular Weight 651.37
AlogP 9.78
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 9.0
Polar Surface Area 97.69
Molecular species NEUTRAL
Aromatic Rings 4.0
Heavy Atoms 41.0

Cross References

Resources Reference
ChEMBL CHEMBL2285703
PubChem 9572364
CONTENTS