N'-(4-BROMOPHENYLSULFONYL)-2-{4-[2-(1H-INDOL-3-YL)ETHYL]-3-(4-CHLOROBENZYL)-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 UCDYPRJPYJNRTM-UHFFFAOYSA-N
Smiles Clc1ccc(CC2=NN(CC(=O)NNS(=O)(=O)c3ccc(Br)cc3)C(=O)N2CCc4c[nH]c5ccccc45)cc1
InChI
InChI=1S/C27H24BrClN6O4S/c28-20-7-11-22(12-8-20)40(38,39)33-31-26(36)17-35-27(37)34(25(32-35)15-18-5-9-21(29)10-6-18)14-13-19-16-30-24-4-2-1-3-23(19)24/h1-12,16,30,33H,13-15,17H2,(H,31,36)

Physicochemical Descriptors

Property Name Value
Molecular Formula C27H24BrClN6O4S
Molecular Weight 643.94
AlogP 4.53
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 CHEMBL2235615
PubChem 56929397
CONTENTS