(E)-3-(3,5-DIOXOPYRAZOLIDIN-1-YL)-6-[2-(FURAN-2-YL)ETHENYL]-1,2,4-TRIAZIN-5(2H)-ONE

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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 MCKJHNCSVMFHJN-ONEGZZNKSA-N
Smiles O=C1CC(=O)N(N1)C2=NC(=O)C(=NN2)\C=C\c3occc3
InChI
InChI=1S/C12H9N5O4/c18-9-6-10(19)17(16-9)12-13-11(20)8(14-15-12)4-3-7-2-1-5-21-7/h1-5H,6H2,(H,16,18)(H,13,15,20)/b4-3+

Physicochemical Descriptors

Property Name Value
Molecular Formula C12H9N5O4
Molecular Weight 287.23
AlogP 0.05
Hydrogen Bond Acceptor 6.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 3.0
Polar Surface Area 116.37
Molecular species NEUTRAL
Aromatic Rings 1.0
Heavy Atoms 21.0

Cross References

Resources Reference
ChEMBL CHEMBL2297190
PubChem 60147693
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