2-TRIFLUOROMETHYL-N-(5,8-DIMETHOXY-1,2,4-TRIAZOLO[1,5-C]PYRIMIDIN-2-YL)BENZENESULFONAMIDE

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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 SFLGKGRUGCTIAX-UHFFFAOYSA-N
Smiles COc1cnc(OC)n2nc(NS(=O)(=O)c3ccccc3C(F)(F)F)nc12
InChI
InChI=1S/C14H12F3N5O4S/c1-25-9-7-18-13(26-2)22-11(9)19-12(20-22)21-27(23,24)10-6-4-3-5-8(10)14(15,16)17/h3-7H,1-2H3,(H,20,21)

Physicochemical Descriptors

Property Name Value
Molecular Formula C14H12F3N5O4S
Molecular Weight 403.34
AlogP 2.44
Hydrogen Bond Acceptor 7.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 6.0
Polar Surface Area 116.09
Molecular species NEUTRAL
Aromatic Rings 3.0
Heavy Atoms 27.0
Assay Description Organism Bioactivity Reference
Post-emergence herbicidal activity against Avena fatua compound treated as foliar application measured after 2 weeks Avena fatua 435.0 ppm
Phytotoxicity against Oryza sativa (rice) Oryza sativa 1.0 ppm
Post-emergence herbicidal activity against Digitaria sanguinalis (hairy crabgrass) compound treated as foliar application measured after 2 weeks Digitaria sanguinalis 435.0 ppm
Post-emergence herbicidal activity against Sorghum halepense (Johnson grass) compound treated as foliar application measured after 2 weeks Sorghum halepense 435.0 ppm
Post-emergence herbicidal activity against Setaria faberi (Giant Foxtail) compound treated as foliar application measured after 2 weeks Setaria faberi 435.0 ppm
Post-emergence herbicidal activity against Echinochloa crus-galli (barnyard grass) compound treated as foliar application measured after 2 weeks Echinochloa crus-galli 250.0 ppm
Post-emergence herbicidal activity against Alopecurus spp. compound treated as foliar application measured after 2 weeks Alopecurus 435.0 ppm
Post-emergence herbicidal activity against Fallopia convolvulus compound treated as foliar application measured after 2 weeks Fallopia convolvulus 13.0 ppm
Post-emergence herbicidal activity against Stellaria media compound treated as foliar application measured after 2 weeks Stellaria media 13.0 ppm
Post-emergence herbicidal activity against Ipomoea hederacea (ivy-leaved morning glory) compound treated as foliar application measured after 2 weeks Ipomoea hederacea 13.0 ppm
Post-emergence herbicidal activity against Veronica hederifolia compound treated as foliar application measured after 2 weeks Veronica hederifolia 13.0 ppm
Post-emergence herbicidal activity against Abutilon theophrasti (velvetleaf) compound treated as foliar application measured after 2 weeks Abutilon theophrasti 13.0 ppm
Post-emergence herbicidal activity against Amaranthus retroflexus compound treated as foliar application measured after 2 weeks Amaranthus retroflexus 13.0 ppm
Post-emergence herbicidal activity against Ipomoea spp. compound treated as foliar application measured after 2 weeks Ipomoea 13.0 ppm
Post-emergence herbicidal activity against Helianthus spp. compound treated as foliar application measured after 2 weeks Helianthus 13.0 ppm
Post-emergence herbicidal activity against Chenopodium album compound treated as foliar application measured after 2 weeks Chenopodium album 13.0 ppm
Post-emergence herbicidal activity against Datura stramonium compound treated as foliar application measured after 2 weeks Datura stramonium 13.0 ppm
Post-emergence herbicidal activity against Xanthium strumarium (cocklebur) compound treated as foliar application measured after 2 weeks Xanthium strumarium 13.0 ppm

Cross References

Resources Reference
ChEMBL CHEMBL2289758
CONTENTS