5-(5-(BIPHENYL-4-YL)-3,4-DICHLOROTHIOPHEN-2-YL)-3-(2-CHLORO-6-FLUOROPHENYL)-1-METHYL-1H-1,2,4-TRIAZOLE

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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 RQUOFZNUPHWESA-UHFFFAOYSA-N
Smiles Cn1nc(nc1c2sc(c(Cl)c2Cl)c3ccc(cc3)c4ccccc4)c5c(F)cccc5Cl
InChI
InChI=1S/C25H15Cl3FN3S/c1-32-25(30-24(31-32)19-17(26)8-5-9-18(19)29)23-21(28)20(27)22(33-23)16-12-10-15(11-13-16)14-6-3-2-4-7-14/h2-13H,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C25H15Cl3FN3S
Molecular Weight 514.83
AlogP 8.82
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 4.0
Polar Surface Area 58.95
Molecular species NEUTRAL
Aromatic Rings 5.0
Heavy Atoms 33.0

Cross References

Resources Reference
ChEMBL CHEMBL2251777
PubChem 76319123
CONTENTS