Potassium Cation → 2,4-dihydro-4-[4-[4-(4-methoxyphenyl)-1-piperazinyl]phenyl]-2-(2,2,2-trifluoroethyl)-3H-1,2,4-triazol-3-one

HRID 177767Notes

Reaction equation

HRID 177767 reaction equation
[C:46](=[O:47])([O-:48])[O-:49].[CH3:1][O:2][c:3]1[cH:4][cH:5][c:6]([N:9]2[CH2:10][CH2:11][N:12]([c:15]3[cH:16][cH:17][c:18](-[n:21]4[c:22](=[O:26])[nH:23][n:24][cH:25]4)[cH:19][cH:20]3)[CH2:13][CH2:14]2)[cH:7][cH:8]1.[CH3:52][N:53]([CH3:54])[CH:55]=[O:56].[K+:50].[K+:51].[OH2:57].[cH:27]1[c:28]2[c:29]([cH:30][cH:31][cH:32][cH:33]2)[cH:34][cH:35][c:36]1[S:37]([O:38][CH2:41][C:42]([F:43])([F:44])[F:45])(=[O:39])=[O:40]>>[CH3:1][O:2][c:3]1[cH:4][cH:5][c:6]([N:9]2[CH2:10][CH2:11][N:12]([c:15]3[cH:16][cH:17][c:18](-[n:21]4[c:22](=[O:26])[n:23]([CH2:41][C:42]([F:43])([F:44])[F:45])[n:24][cH:25]4)[cH:19][cH:20]3)[CH2:13][CH2:14]2)[cH:7][cH:8]1

Participants

7

Reactant 6

HCID 813Potassium Cation2×HCID 962WaterHCID 6228DimethylformamideHCID 19660Carbonate IonHCID 42465972,4-Dihydro-4-(4-(4-(4-methoxyphenyl)piperazin-1-yl)phenyl)-3H-1,2,4-triazol-3-oneHCID 150356142,2,2-Trifluoroethyl 2-naphthalenesulfonate

Product 1

HCID 151254912,4-dihydro-4-[4-[4-(4-methoxyphenyl)-1-piperazinyl]phenyl]-2-(2,2,2-trifluoroethyl)-3H-1,2,4-triazol-3-one

Sources & evidence

ORD record
ord-f97316687a9b42e28803086dfa931ec2
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (6/10)

Reaction notes

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