4-(4-AMINO-5-PHENYL-4H-1,2,4-TRIAZOL-3-YLTHIO)BENZENE-1-SULFONYL CHLORIDE

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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 ZKLGICBAIUVIGU-UHFFFAOYSA-N
Smiles Nn1c(Sc2ccc(cc2)S(=O)(=O)Cl)nnc1c3ccccc3
InChI
InChI=1S/C14H11ClN4O2S2/c15-23(20,21)12-8-6-11(7-9-12)22-14-18-17-13(19(14)16)10-4-2-1-3-5-10/h1-9H,16H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C14H11ClN4O2S2
Molecular Weight 366.85
AlogP 3.2
Hydrogen Bond Acceptor 6.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 4.0
Polar Surface Area 124.55
Molecular species NEUTRAL
Aromatic Rings 3.0
Heavy Atoms 23.0

Cross References

Resources Reference
ChEMBL CHEMBL2261477
PubChem 76333838
CONTENTS