3-(3-PYRIDYL)-5-(4-CHLOROPHENYL)-4-(N-6-CHLORO-1,3-BENZOTHIAZOL-2-AMINO)-4H-1,2,4-TRIAZOLE

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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 XZJXLTYSZZQKLM-UHFFFAOYSA-N
Smiles Clc1ccc(cc1)c2nnc(c3cccnc3)n2Nc4nc5ccc(Cl)cc5s4
InChI
InChI=1S/C20H12Cl2N6S/c21-14-5-3-12(4-6-14)18-25-26-19(13-2-1-9-23-11-13)28(18)27-20-24-16-8-7-15(22)10-17(16)29-20/h1-11H,(H,24,27)

Physicochemical Descriptors

Property Name Value
Molecular Formula C20H12Cl2N6S
Molecular Weight 439.32
AlogP 5.65
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 4.0
Polar Surface Area 96.76
Molecular species NEUTRAL
Aromatic Rings 5.0
Heavy Atoms 29.0

Cross References

Resources Reference
ChEMBL CHEMBL2282286
PubChem 71597162
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