4-[2-(1H-INDOL-3-YL)ETHYL]-5-(4-CHLOROBENZYL)-2-[(4-AMINO-5-SULFANYL-4H-1,2,4-TRIAZOL-3-YL)METHYL]-2,4-DIHYDRO-3H-1,2,4-TRIAZOL-3-ONE

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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 JQDUQAGTCNDBMJ-UHFFFAOYSA-N
Smiles Nn1c(S)nnc1CN2N=C(Cc3ccc(Cl)cc3)N(CCc4c[nH]c5ccccc45)C2=O
InChI
InChI=1S/C22H21ClN8OS/c23-16-7-5-14(6-8-16)11-19-28-30(13-20-26-27-21(33)31(20)24)22(32)29(19)10-9-15-12-25-18-4-2-1-3-17(15)18/h1-8,12,25H,9-11,13,24H2,(H,27,33)

Physicochemical Descriptors

Property Name Value
Molecular Formula C22H21ClN8OS
Molecular Weight 480.97
AlogP 3.73
Hydrogen Bond Acceptor 6.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 7.0
Polar Surface Area 147.22
Molecular species ACID
Aromatic Rings 4.0
Heavy Atoms 33.0

Cross References

Resources Reference
ChEMBL CHEMBL2235229
PubChem 76322484
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