3-((1H-BENZO[D]IMIDAZOL-2-YL)METHYLTHIO)-5-(2-CHLOROPHENYL)-4H-1,2,4-TRIAZOL-4-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 CQTOCJCWDUWRKU-UHFFFAOYSA-N
Smiles Nn1c(SCc2nc3ccccc3[nH]2)nnc1c4ccccc4Cl
InChI
InChI=1S/C16H13ClN6S/c17-11-6-2-1-5-10(11)15-21-22-16(23(15)18)24-9-14-19-12-7-3-4-8-13(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 CHEMBL2273059
PubChem 1968584
ZINC ZINC13281889
CONTENTS