ETHYL 3-(4-CHLORO-3-(TRIFLUOROMETHYL)PHENYL)-7-(METHYLTHIO)-4-OXO-3,4-DIHYDROPYRAZOLO[5,1-D][1,2,3,5]TETRAZINE-8-CARBOXYLATE

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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 NHSSYSPNPUTJDX-UHFFFAOYSA-N
Smiles CCOC(=O)c1c(SC)nn2C(=O)N(N=Nc12)c3ccc(Cl)c(c3)C(F)(F)F
InChI
InChI=1S/C15H11ClF3N5O3S/c1-3-27-13(25)10-11-20-22-23(14(26)24(11)21-12(10)28-2)7-4-5-9(16)8(6-7)15(17,18)19/h4-6H,3H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C15H11ClF3N5O3S
Molecular Weight 433.79
AlogP 5.65
Hydrogen Bond Acceptor 7.0
Number of Rotational Bond 6.0
Polar Surface Area 114.45
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 28.0

Cross References

Resources Reference
ChEMBL CHEMBL2253520
PubChem 16108192
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