2-PHENYL-6-(4H-1,2,4-TRIAZOL-4-YL)BENZO[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 PRNUIJJTHKMHMD-UHFFFAOYSA-N
Smiles o1c(nc2ccc(cc12)n3cnnc3)c4ccccc4
InChI
InChI=1S/C15H10N4O/c1-2-4-11(5-3-1)15-18-13-7-6-12(8-14(13)20-15)19-9-16-17-10-19/h1-10H

Physicochemical Descriptors

Property Name Value
Molecular Formula C15H10N4O
Molecular Weight 262.27
AlogP 2.43
Hydrogen Bond Acceptor 3.0
Number of Rotational Bond 2.0
Polar Surface Area 56.74
Molecular species NEUTRAL
Aromatic Rings 4.0
Heavy Atoms 20.0

Cross References

Resources Reference
ChEMBL CHEMBL2260750
PubChem 56772288
ZINC ZINC70461274
CONTENTS