6-METHOXY-N-(3-(4-NITROPHENYL)-5-(PYRIDIN-3-YL)-4H-1,2,4-TRIAZOL-4-YL)BENZO[D]THIAZOL-2-AMINE

/static/temp/default.svg Search structure
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 UOYXXTMUNWEIAA-UHFFFAOYSA-N
Smiles COc1ccc2nc(Nn3c(nnc3c4cccnc4)c5ccc(cc5)[N+](=O)[O-])sc2c1
InChI
InChI=1S/C21H15N7O3S/c1-31-16-8-9-17-18(11-16)32-21(23-17)26-27-19(13-4-6-15(7-5-13)28(29)30)24-25-20(27)14-3-2-10-22-12-14/h2-12H,1H3,(H,23,26)

Physicochemical Descriptors

Property Name Value
Molecular Formula C21H15N7O3S
Molecular Weight 445.45
AlogP 4.2
Hydrogen Bond Acceptor 8.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 6.0
Polar Surface Area 151.81
Molecular species NEUTRAL
Aromatic Rings 5.0
Heavy Atoms 32.0

Cross References

Resources Reference
ChEMBL CHEMBL2282275
PubChem 71597753
CONTENTS