The title compound 4-cyclopropyl-3-((4-fluorobenzyl)sulfonyl) 5-methyl-4 H-1,2,4-triazole(C13H14FN3O2S) was synthesized, and its structure was confirmed by 1H NMR, MS, elemental analysis and X-Ray diffraction. It crys...The title compound 4-cyclopropyl-3-((4-fluorobenzyl)sulfonyl) 5-methyl-4 H-1,2,4-triazole(C13H14FN3O2S) was synthesized, and its structure was confirmed by 1H NMR, MS, elemental analysis and X-Ray diffraction. It crystallizes in monoclinic system, space group P21/c with a = 8.4920(17), b = 14.004(3), c = 11.349(2) ?, β = 102.80(3)°, V = 1316.1(5) ?3, Z = 4, the final R = 0.0344 and wR = 0.0897 for 2049 observed reflections with I > 2σ(I). The preliminary biological test shows that the title compound has good herbicidal activities against Brassica campestris and moderate inhibitory against KARI. The docking was also studied.展开更多
1,2,4-Triazolo[4,3-a]pyridine(TP) is a key intermediate in pesticides, materials and medicines. The title compound 4-(((8-chloro-3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2(3 H)-yl)thio)methyl)benzonitrile was synthesized v...1,2,4-Triazolo[4,3-a]pyridine(TP) is a key intermediate in pesticides, materials and medicines. The title compound 4-(((8-chloro-3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2(3 H)-yl)thio)methyl)benzonitrile was synthesized via three steps, and its structure was characterized by ^(1)H NMR, HRMS and X-ray diffraction. Single-crystal X-ray diffraction reveals that it crystallizes in the monoclinic system, space group P21/c. Four TP molecules in the symmetric unit are linked through the O–H···O and O–H···N hydrogen bonding interactions via two H2O molecules along with two π-π interactions. The preliminary antifungal activity results indicated that the compound TP exhibited good activities. Theoretical calculation was carried out by DFT method using the 6-31 G basis set.展开更多
Eighteen new acyl urea derivatives containing 2-chloronicotine moiety were synthesized using2-chloronicotinic acid as starting material via 4 steps conveniently.These 2-chloronicotine acyl urea structures were confirm...Eighteen new acyl urea derivatives containing 2-chloronicotine moiety were synthesized using2-chloronicotinic acid as starting material via 4 steps conveniently.These 2-chloronicotine acyl urea structures were confirmed by ^(1)H NMR,^(13)C NMR and HRMS.Compound 4r was further confirmed by X-ray diffraction.It crystallizes in the orthorhombic system,space group Pbca with a=7.2960(3),b=14.8546(6),c=25.2840(11)?,V=2740.3(2)?^(3),Z=8,the final R=0.0442 and w R=0.1033 for 4028 observed reflections with I>2σ(I).The antifungal activity results demonstrate that some of these compounds possessed good activity against B.cinerea,G.zeae,P.piricola,and P.Capsici at 50 ppm.Further molecular docking results indicated that the key group is urea bridge and pyridine ring.展开更多
基金funded by the Natural Science Foundation of Zhejiang Province(No.LY19C140002)
文摘The title compound 4-cyclopropyl-3-((4-fluorobenzyl)sulfonyl) 5-methyl-4 H-1,2,4-triazole(C13H14FN3O2S) was synthesized, and its structure was confirmed by 1H NMR, MS, elemental analysis and X-Ray diffraction. It crystallizes in monoclinic system, space group P21/c with a = 8.4920(17), b = 14.004(3), c = 11.349(2) ?, β = 102.80(3)°, V = 1316.1(5) ?3, Z = 4, the final R = 0.0344 and wR = 0.0897 for 2049 observed reflections with I > 2σ(I). The preliminary biological test shows that the title compound has good herbicidal activities against Brassica campestris and moderate inhibitory against KARI. The docking was also studied.
基金funded by the Natural Science Foundation of Zhejiang Province (No.LY19C140002)Zhejiang Key R&D program (2019C02030)Natural Science Foundation of Huzhou City (No.2019YZ03)。
文摘1,2,4-Triazolo[4,3-a]pyridine(TP) is a key intermediate in pesticides, materials and medicines. The title compound 4-(((8-chloro-3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2(3 H)-yl)thio)methyl)benzonitrile was synthesized via three steps, and its structure was characterized by ^(1)H NMR, HRMS and X-ray diffraction. Single-crystal X-ray diffraction reveals that it crystallizes in the monoclinic system, space group P21/c. Four TP molecules in the symmetric unit are linked through the O–H···O and O–H···N hydrogen bonding interactions via two H2O molecules along with two π-π interactions. The preliminary antifungal activity results indicated that the compound TP exhibited good activities. Theoretical calculation was carried out by DFT method using the 6-31 G basis set.
基金funded by Zhejiang Provincial Natural Science Foundation of China (No. LY19C140002, LY19B020009)the chemical company for research (KYY-HX-20210140 and KYY-HX-20190720)。
文摘Eighteen new acyl urea derivatives containing 2-chloronicotine moiety were synthesized using2-chloronicotinic acid as starting material via 4 steps conveniently.These 2-chloronicotine acyl urea structures were confirmed by ^(1)H NMR,^(13)C NMR and HRMS.Compound 4r was further confirmed by X-ray diffraction.It crystallizes in the orthorhombic system,space group Pbca with a=7.2960(3),b=14.8546(6),c=25.2840(11)?,V=2740.3(2)?^(3),Z=8,the final R=0.0442 and w R=0.1033 for 4028 observed reflections with I>2σ(I).The antifungal activity results demonstrate that some of these compounds possessed good activity against B.cinerea,G.zeae,P.piricola,and P.Capsici at 50 ppm.Further molecular docking results indicated that the key group is urea bridge and pyridine ring.
