N'-(4-BROMOPHENYLSULFONYL)-2-{4-[2-(1H-INDOL-3-YL)ETHYL]-3-(4-METHYLBENZYL)-5-OXO-4,5-DIHYDRO-1H-1,2,4-TRIAZOL-1-YL}ACETOHYDRAZIDE

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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 PFJJKJIOSJRBRK-UHFFFAOYSA-N
Smiles Cc1ccc(CC2=NN(CC(=O)NNS(=O)(=O)c3ccc(Br)cc3)C(=O)N2CCc4c[nH]c5ccccc45)cc1
InChI
InChI=1S/C28H27BrN6O4S/c1-19-6-8-20(9-7-19)16-26-32-35(18-27(36)31-33-40(38,39)23-12-10-22(29)11-13-23)28(37)34(26)15-14-21-17-30-25-5-3-2-4-24(21)25/h2-13,17,30,33H,14-16,18H2,1H3,(H,31,36)

Physicochemical Descriptors

Property Name Value
Molecular Formula C28H27BrN6O4S
Molecular Weight 623.52
AlogP 4.35
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 10.0
Polar Surface Area 135.35
Molecular species NEUTRAL
Aromatic Rings 4.0
Heavy Atoms 40.0

Cross References

Resources Reference
ChEMBL CHEMBL2235617
PubChem 56929399
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