3-(4-(TRIFLUOROMETHOXY)BENZYLSULFONYL)-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 JVDLBRNAGCQJCP-UHFFFAOYSA-N
Smiles CC(C)c1csc(n1)c2nnc(n2c3ccccc3)S(=O)(=O)Cc4ccc(OC(F)(F)F)cc4
InChI
InChI=1S/C22H19F3N4O3S2/c1-14(2)18-12-33-20(26-18)19-27-28-21(29(19)16-6-4-3-5-7-16)34(30,31)13-15-8-10-17(11-9-15)32-22(23,24)25/h3-12,14H,13H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C22H19F3N4O3S2
Molecular Weight 508.54
AlogP 6.95
Hydrogen Bond Acceptor 6.0
Number of Rotational Bond 8.0
Polar Surface Area 123.59
Molecular species NEUTRAL
Aromatic Rings 4.0
Heavy Atoms 34.0

Cross References

Resources Reference
ChEMBL CHEMBL2297357
PubChem 71816491
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