1-((4-(4,6-DIMETHYLPYRIMIDIN-2-YL)PIPERAZIN-1-YL)METHYL)-4-(2-FLUOROBENZYLIDENEAMINO)-3-(TRIFLUOROMETHYL)-1H-1,2,4-TRIAZOLE-5(4H)-THIONE

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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 SVTVOALZPSVOEG-RPPGKUMJSA-N
Smiles Cc1cc(C)nc(n1)N2CCN(CN3N=C(N(\N=C\c4ccccc4F)C3=S)C(F)(F)F)CC2
InChI
InChI=1S/C21H22F4N8S/c1-14-11-15(2)28-19(27-14)31-9-7-30(8-10-31)13-32-20(34)33(18(29-32)21(23,24)25)26-12-16-5-3-4-6-17(16)22/h3-6,11-12H,7-10,13H2,1-2H3/b26-12+

Physicochemical Descriptors

Property Name Value
Molecular Formula C21H22F4N8S
Molecular Weight 494.51
AlogP 4.64
Hydrogen Bond Acceptor 7.0
Number of Rotational Bond 6.0
Polar Surface Area 95.55
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 34.0

Pharmacology

EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Brassica rapa subsp. oleifera
- - - - 67.1-72.4
Echinochloa crus-galli
- - - - 17.1-33.2

Cross References

Resources Reference
ChEMBL CHEMBL2229068
PubChem 46209779
CONTENTS