3-CHLORO-N-(3-MERCAPTO-5-(NAPHTHALEN-1-YL)-4H-1,2,4-TRIAZOL-4-YL)BENZAMIDE

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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 RHMWKNYYMDMIQO-UHFFFAOYSA-N
Smiles Sc1nnc(c2cccc3ccccc23)n1NC(=O)c4cccc(Cl)c4
InChI
InChI=1S/C19H13ClN4OS/c20-14-8-3-7-13(11-14)18(25)23-24-17(21-22-19(24)26)16-10-4-6-12-5-1-2-9-15(12)16/h1-11H,(H,22,26)(H,23,25)

Physicochemical Descriptors

Property Name Value
Molecular Formula C19H13ClN4OS
Molecular Weight 380.85
AlogP 4.63
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 3.0
Polar Surface Area 98.6
Molecular species NEUTRAL
Aromatic Rings 4.0
Heavy Atoms 26.0

Cross References

Resources Reference
ChEMBL CHEMBL2238107
PubChem 71477800
CONTENTS