3-(4-(TRIFLUOROMETHYL)BENZYLSULFONYL)-N-(4-FLUOROBENZYLIDENE)-5-(4-ISOPROPYLTHIAZOL-2-YL)-4H-1,2,4-TRIAZOLE-4-AMINE

/static/temp/default.svg Search structure
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 CXDQMRGBGKBCKO-IPBVOBEMSA-N
Smiles CC(C)c1csc(n1)c2nnc(n2\N=C\c3ccc(F)cc3)S(=O)(=O)Cc4ccc(cc4)C(F)(F)F
InChI
InChI=1S/C23H19F4N5O2S2/c1-14(2)19-12-35-21(29-19)20-30-31-22(32(20)28-11-15-5-9-18(24)10-6-15)36(33,34)13-16-3-7-17(8-4-16)23(25,26)27/h3-12,14H,13H2,1-2H3/b28-11+

Physicochemical Descriptors

Property Name Value
Molecular Formula C23H19F4N5O2S2
Molecular Weight 537.55
AlogP 6.04
Hydrogen Bond Acceptor 6.0
Number of Rotational Bond 8.0
Polar Surface Area 126.72
Molecular species NEUTRAL
Aromatic Rings 4.0
Heavy Atoms 36.0

Cross References

Resources Reference
ChEMBL CHEMBL2297539
PubChem 71816480
CONTENTS