6-(3-(3-METHOXYPHENYL)-4H-1,2,4-TRIAZOL-4-YL)-2-PHENYLBENZO[D]OXAZOLE

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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 WKZRDUPEAGDGFZ-UHFFFAOYSA-N
Smiles COc1cccc(c1)c2nncn2c3ccc4nc(oc4c3)c5ccccc5
InChI
InChI=1S/C22H16N4O2/c1-27-18-9-5-8-16(12-18)21-25-23-14-26(21)17-10-11-19-20(13-17)28-22(24-19)15-6-3-2-4-7-15/h2-14H,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C22H16N4O2
Molecular Weight 368.39
AlogP 4.34
Hydrogen Bond Acceptor 4.0
Number of Rotational Bond 4.0
Polar Surface Area 65.97
Molecular species NEUTRAL
Aromatic Rings 5.0
Heavy Atoms 28.0

Cross References

Resources Reference
ChEMBL CHEMBL2260763
PubChem 76322934
CONTENTS