Wang, Lei published the artcileSynthesis, herbicidal activities and comparative molecular field analysis study of some novel triazolinone derivatives, SDS of cas: 612-13-5, the publication is Chemical Biology & Drug Design (2009), 73(6), 674-681, database is CAplus and MEDLINE.
A series of novel triazolinones were synthesized and their structures were characterized by 1H NMR, elemental anal. and single-crystal X-ray diffraction anal. The herbicidal activities were evaluated against Echinochloa crusgalli (L.) Beauv., Digitaria adscendens, Brassica napus and Amaranthus retroflexus. The herbicidal activity data indicated that the title compounds had higher activities with substituted benzyl group moieties than with other groups such as sulfonyl, alkyl, etc. To further investigate the structure-activity relationship, comparative mol. field anal. was performed on the basis of herbicidal activity data. Both the steric and electronic field distributions of comparative mol. field anal. are in good agreement in this work. The results showed that a bulky and electroneg. group around the ortho- or para-positions of the benzene ring would possibly lead to higher activity. Based on the comparative mol. field anal., compound 2-[(1-(2,4-Dichlorophenyl)-3-methyl-5-oxo-1H-1,2,4-triazol-4(5H)-yl)methyl]benzonitrile was designed and synthesized, which displays as good herbicidal activities as the com. herbicide, carfentrazone-Et. The activity against Digitaria adscendens is 66.1% under preemergence at 300 g of a.i./ha.
Chemical Biology & Drug Design published new progress about 612-13-5. 612-13-5 belongs to nitriles-buliding-blocks, auxiliary class Organic Pigment, name is 2-(Chloromethyl)benzonitrile, and the molecular formula is C14H28O5S, SDS of cas: 612-13-5.
Referemce:
https://en.wikipedia.org/wiki/Nitrile,
Nitriles – Chemistry LibreTexts