3-(4-BROMOBENZYLSULFONYL)-N-(4-FLUOROBENZYLIDENE)-5-(4-ISOPROPYLTHIAZOL-2-YL)-4H-1,2,4-TRIAZOL-4-AMINE

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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 DLAAKZGJLBNUMT-OPEKNORGSA-N
Smiles CC(C)c1csc(n1)c2nnc(n2\N=C\c3ccc(F)cc3)S(=O)(=O)Cc4ccc(Br)cc4
InChI
InChI=1S/C22H19BrFN5O2S2/c1-14(2)19-12-32-21(26-19)20-27-28-22(29(20)25-11-15-5-9-18(24)10-6-15)33(30,31)13-16-3-7-17(23)8-4-16/h3-12,14H,13H2,1-2H3/b25-11+

Physicochemical Descriptors

Property Name Value
Molecular Formula C22H19BrFN5O2S2
Molecular Weight 548.45
AlogP 5.85
Hydrogen Bond Acceptor 6.0
Number of Rotational Bond 7.0
Polar Surface Area 126.72
Molecular species NEUTRAL
Aromatic Rings 4.0
Heavy Atoms 33.0

Cross References

Resources Reference
ChEMBL CHEMBL2297343
PubChem 76313204
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