3-(4-CHLOROBENZYLSULFONYL)-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 PHVKCSXNQXVRPI-OPEKNORGSA-N
Smiles CC(C)c1csc(n1)c2nnc(n2\N=C\c3ccc(F)cc3)S(=O)(=O)Cc4ccc(Cl)cc4
InChI
InChI=1S/C22H19ClFN5O2S2/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 C22H19ClFN5O2S2
Molecular Weight 504.0
AlogP 5.77
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 CHEMBL2297540
PubChem 76316775
CONTENTS