3-(4-BROMO-2-FLUOROBENZYLSULFONYL)-5-(4-ISOPROPYLTHIAZOL-2-YL)-4-PHENYL-4H-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 FMGZVBXRCAEIQU-UHFFFAOYSA-N
Smiles CC(C)c1csc(n1)c2nnc(n2c3ccccc3)S(=O)(=O)Cc4ccc(Br)cc4F
InChI
InChI=1S/C21H18BrFN4O2S2/c1-13(2)18-11-30-20(24-18)19-25-26-21(27(19)16-6-4-3-5-7-16)31(28,29)12-14-8-9-15(22)10-17(14)23/h3-11,13H,12H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C21H18BrFN4O2S2
Molecular Weight 521.43
AlogP 5.78
Hydrogen Bond Acceptor 5.0
Number of Rotational Bond 6.0
Polar Surface Area 114.36
Molecular species NEUTRAL
Aromatic Rings 4.0
Heavy Atoms 31.0

Cross References

Resources Reference
ChEMBL CHEMBL2297353
PubChem 76331334
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