3-((1H-BENZO[D]IMIDAZOL-2-YL)METHYLTHIO)-5-(3-CHLOROPHENYL)-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 DSWBJRRLCODKOS-UHFFFAOYSA-N
Smiles Nn1c(SCc2nc3ccccc3[nH]2)nnc1c4cccc(Cl)c4
InChI
InChI=1S/C16H13ClN6S/c17-11-5-3-4-10(8-11)15-21-22-16(23(15)18)24-9-14-19-12-6-1-2-7-13(12)20-14/h1-8H,9,18H2,(H,19,20)

Physicochemical Descriptors

Property Name Value
Molecular Formula C16H13ClN6S
Molecular Weight 356.83
AlogP 3.67
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 4.0
Polar Surface Area 110.71
Molecular species NEUTRAL
Aromatic Rings 4.0
Heavy Atoms 24.0

Cross References

Resources Reference
ChEMBL CHEMBL2273058
PubChem 14976101
ZINC ZINC16755987
CONTENTS