3-(4-ISOPROPYL THIAZOL-2-YL)-4'-PHENYL-5'-((5''-4-CHLORO PHENYL-1'',3'',4''-OXADIAZOL-2''-YL)METHYLTHIO)-4'H-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 WWBDBGFGUOONJW-UHFFFAOYSA-N
Smiles CC(C)c1csc(n1)c2nnc(Sc3oc(nn3)c4ccc(Cl)cc4)n2c5ccccc5
InChI
InChI=1S/C22H17ClN6OS2/c1-13(2)17-12-31-20(24-17)18-25-27-21(29(18)16-6-4-3-5-7-16)32-22-28-26-19(30-22)14-8-10-15(23)11-9-14/h3-13H,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C22H17ClN6OS2
Molecular Weight 480.99
AlogP 6.34
Hydrogen Bond Acceptor 6.0
Number of Rotational Bond 6.0
Polar Surface Area 136.06
Molecular species NEUTRAL
Aromatic Rings 5.0
Heavy Atoms 32.0

Cross References

Resources Reference
ChEMBL CHEMBL2283120
PubChem 76330892
CONTENTS