3-BUTYLTHIO-4-PHENYL-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 WYLVUHOCGMAGSI-UHFFFAOYSA-N
Smiles CCCCSc1nncn1c2ccccc2
InChI
InChI=1S/C12H15N3S/c1-2-3-9-16-12-14-13-10-15(12)11-7-5-4-6-8-11/h4-8,10H,2-3,9H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C12H15N3S
Molecular Weight 233.33
AlogP 3.39
Hydrogen Bond Acceptor 3.0
Number of Rotational Bond 5.0
Polar Surface Area 56.01
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 16.0

Cross References

Resources Reference
ChEMBL CHEMBL2268489
PubChem 76312331
CONTENTS