N-(3-MERCAPTO-5-(NAPHTHALEN-1-YL)-4H-1,2,4-TRIAZOL-4-YL)-8-NITRO-2-NAPHTHAMIDE

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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 YZZLQRJVEUXMEC-UHFFFAOYSA-N
Smiles [O-][N+](=O)c1cccc2ccc(cc12)C(=O)Nn3c(S)nnc3c4cccc5ccccc45
InChI
InChI=1S/C23H15N5O3S/c29-22(16-12-11-15-7-4-10-20(28(30)31)19(15)13-16)26-27-21(24-25-23(27)32)18-9-3-6-14-5-1-2-8-17(14)18/h1-13H,(H,25,32)(H,26,29)

Physicochemical Descriptors

Property Name Value
Molecular Formula C23H15N5O3S
Molecular Weight 441.46
AlogP 4.77
Hydrogen Bond Acceptor 6.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 4.0
Polar Surface Area 144.42
Molecular species NEUTRAL
Aromatic Rings 5.0
Heavy Atoms 32.0

Cross References

Resources Reference
ChEMBL CHEMBL2238111
PubChem 71477802
CONTENTS