4-PHENYL-3 PROPYLSULFONYL-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 YDLFJDDBMZYLGF-UHFFFAOYSA-N
Smiles CCCS(=O)(=O)c1nncn1c2ccccc2
InChI
InChI=1S/C11H13N3O2S/c1-2-8-17(15,16)11-13-12-9-14(11)10-6-4-3-5-7-10/h3-7,9H,2,8H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C11H13N3O2S
Molecular Weight 251.3
AlogP 1.92
Hydrogen Bond Acceptor 4.0
Number of Rotational Bond 4.0
Polar Surface Area 73.23
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 17.0

Cross References

Resources Reference
ChEMBL CHEMBL2268911
PubChem 76308638
CONTENTS