3-((1H-BENZO[D]IMIDAZOL-2-YL)METHYLTHIO)-5-(PYRIDIN-4-YL)-4H-1,2,4-TRIAZOL-4-AMINE

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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 JEYPPTDLPKRWPQ-UHFFFAOYSA-N
Smiles Nn1c(SCc2nc3ccccc3[nH]2)nnc1c4ccncc4
InChI
InChI=1S/C15H13N7S/c16-22-14(10-5-7-17-8-6-10)20-21-15(22)23-9-13-18-11-3-1-2-4-12(11)19-13/h1-8H,9,16H2,(H,18,19)

Physicochemical Descriptors

Property Name Value
Molecular Formula C15H13N7S
Molecular Weight 323.38
AlogP 1.85
Hydrogen Bond Acceptor 6.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 4.0
Polar Surface Area 123.6
Molecular species NEUTRAL
Aromatic Rings 4.0
Heavy Atoms 23.0

Cross References

Resources Reference
ChEMBL CHEMBL2273057
PubChem 921989
ZINC ZINC00510468
CONTENTS