METHYL 3-CHLORO-2-(8-CHLORO-5,7-DIMETHYL-[1,2,4]TRIAZOLO[1,5-C]PYRIMIDINE-2-SULFONAMIDO)BENZOATE

/static/temp/default.svg Search structure
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 LXKVRAOBSTVVOK-UHFFFAOYSA-N
Smiles COC(=O)c1cccc(Cl)c1NS(=O)(=O)c2nc3c(Cl)c(C)nc(C)n3n2
InChI
InChI=1S/C15H13Cl2N5O4S/c1-7-11(17)13-19-15(20-22(13)8(2)18-7)27(24,25)21-12-9(14(23)26-3)5-4-6-10(12)16/h4-6,21H,1-3H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C15H13Cl2N5O4S
Molecular Weight 430.27
AlogP 2.43
Hydrogen Bond Acceptor 7.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 5.0
Polar Surface Area 123.93
Molecular species ACID
Aromatic Rings 3.0
Heavy Atoms 27.0
Assay Description Organism Bioactivity Reference
Post-emergence herbicidal activity against Eclipta prostrata assessed as growth inhibition at 75 g ai/ha measured 15 days post compound treatment under green house conditions Eclipta prostrata 50.0 %
Post-emergence herbicidal activity against Eclipta prostrata assessed as growth inhibition at 37.5 g ai/ha measured 15 days post compound treatment under green house conditions Eclipta prostrata 50.0 %
Post-emergence herbicidal activity against Rumex acetosa assessed as growth inhibition at 150 g ai/ha measured 15 days post compound treatment under green house conditions Rumex acetosa 50.0 %
Post-emergence herbicidal activity against Rumex acetosa assessed as growth inhibition at 75 g ai/ha measured 15 days post compound treatment under green house conditions Rumex acetosa 50.0 %
Post-emergence herbicidal activity against Rumex acetosa assessed as growth inhibition at 37.5 g ai/ha measured 15 days post compound treatment under green house conditions Rumex acetosa 50.0 %
Post-emergence herbicidal activity against Amaranthus retroflexus assessed as growth inhibition at 75 g ai/ha measured 15 days post compound treatment under green house conditions Amaranthus retroflexus 50.0 %
Post-emergence herbicidal activity against Amaranthus retroflexus assessed as growth inhibition at 37.5 g ai/ha measured 15 days post compound treatment under green house conditions Amaranthus retroflexus 50.0 %
Post-emergence herbicidal activity against Chenopodium album assessed as growth inhibition at 150 g ai/ha measured 15 days post compound treatment under green house conditions Chenopodium album 80.0 %
Post-emergence herbicidal activity against Chenopodium album assessed as growth inhibition at 75 g ai/ha measured 15 days post compound treatment under green house conditions Chenopodium album 80.0 %
Post-emergence herbicidal activity against Chenopodium album assessed as growth inhibition at 37.5 g ai/ha measured 15 days post compound treatment under green house conditions Chenopodium album 80.0 %
Post-emergence herbicidal activity against Cyperus iria assessed as growth inhibition at 150 g ai/ha measured 15 days post compound treatment under green house conditions Cyperus iria 50.0 %
Post-emergence herbicidal activity against Cyperus iria assessed as growth inhibition at 75 g ai/ha measured 15 days post compound treatment under green house conditions Cyperus iria 50.0 %
Post-emergence herbicidal activity against Cyperus iria assessed as growth inhibition at 37.5 g ai/ha measured 15 days post compound treatment under green house conditions Cyperus iria 50.0 %
Post-emergence herbicidal activity against Cerastium arvense assessed as growth inhibition at 150 g ai/ha measured 15 days post compound treatment under green house conditions Cerastium arvense 50.0 %
Post-emergence herbicidal activity against Cerastium arvense assessed as growth inhibition at 75 g ai/ha measured 15 days post compound treatment under green house conditions Cerastium arvense 50.0 %
Post-emergence herbicidal activity against Cerastium arvense assessed as growth inhibition at 37.5 g ai/ha measured 15 days post compound treatment under green house conditions Cerastium arvense 50.0 %
Post-emergence herbicidal activity against Polygonum humifusum assessed as growth inhibition at 150 g ai/ha measured 15 days post compound treatment under green house conditions Polygonum humifusum 50.0 %
Post-emergence herbicidal activity against Polygonum humifusum assessed as growth inhibition at 75 g ai/ha measured 15 days post compound treatment under green house conditions Polygonum humifusum 50.0 %
Post-emergence herbicidal activity against Polygonum humifusum assessed as growth inhibition at 37.5 g ai/ha measured 15 days post compound treatment under green house conditions Polygonum humifusum 50.0 %
Post-emergence herbicidal activity against Galium aparine assessed as growth inhibition at 75 g ai/ha measured 15 days post compound treatment under green house conditions Galium aparine 80.0 %
Post-emergence herbicidal activity against Galium aparine assessed as growth inhibition at 150 g ai/ha measured 15 days post compound treatment under green house conditions Galium aparine 80.0 %
Post-emergence herbicidal activity against Galium aparine assessed as growth inhibition at 37.5 g ai/ha measured 15 days post compound treatment under green house conditions Galium aparine 80.0 %
Post-emergence herbicidal activity against Eclipta prostrata assessed as growth inhibition at 150 g ai/ha measured 15 days post compound treatment under green house conditions Eclipta prostrata 50.0 %
Post-emergence herbicidal activity against Amaranthus retroflexus assessed as growth inhibition at 150 g ai/ha measured 15 days post compound treatment under green house conditions Amaranthus retroflexus 50.0 %
Post-emergence herbicidal activity against Brassica juncea assessed as growth inhibition at 150 g ai/ha measured 15 days post compound treatment under green house conditions Brassica juncea 90.0 %
Post-emergence herbicidal activity against Poa annua assessed as growth inhibition at 150 g ai/ha measured 15 days post compound treatment under green house conditions Poa annua 50.0 %
Post-emergence herbicidal activity against Digitaria sanguinalis (hairy crabgrass) assessed as growth inhibition at 150 g ai/ha measured 15 days post compound treatment under green house conditions Digitaria sanguinalis 50.0 %
Post-emergence herbicidal activity against Echinochloa crus-galli (barnyard grass) assessed as growth inhibition at 150 g ai/ha measured 15 days post compound treatment under green house conditions Echinochloa crus-galli 50.0 %
Inhibition of wild type Arabidopsis thaliana acetolactate synthase by colorimetry Arabidopsis thaliana 1290.0 nM

Cross References

Resources Reference
ChEMBL CHEMBL2251948
PubChem 76308266
CONTENTS