Acetone → N-(2-fluoro-5-methoxy-4-(3-methyl-1H-1,2,4-triazol-1-yl)phenyl)-9-(4-(2,2,2-trifluoroethoxy)phenyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepin-2-amine

HRID 187386Notes

Reaction equation

HRID 187386 reaction equation
[CH3:42][C:43](=[O:44])[CH3:45].[Cl:1][CH2:2][CH2:3][CH2:4][CH2:5][CH:6]([c:7]1[cH:8][cH:9][c:10]([O:13][CH2:14][C:15]([F:16])([F:17])[F:18])[cH:11][cH:12]1)[c:19]1[n:20][c:21]([NH:24][c:25]2[c:26]([F:39])[cH:27][c:28](-[n:33]3[n:34][c:35]([CH3:38])[n:36][cH:37]3)[c:29]([O:31][CH3:32])[cH:30]2)[n:22][nH:23]1.[I-:41].[Na+:40]>>[CH2:2]1[CH2:3][CH2:4][CH2:5][CH:6]([c:7]2[cH:8][cH:9][c:10]([O:13][CH2:14][C:15]([F:16])([F:17])[F:18])[cH:11][cH:12]2)[c:19]2[n:20][c:21]([NH:24][c:25]3[c:26]([F:39])[cH:27][c:28](-[n:33]4[n:34][c:35]([CH3:38])[n:36][cH:37]4)[c:29]([O:31][CH3:32])[cH:30]3)[n:22][n:23]21

Participants

5

Reactant 4

HCID 180AcetoneHCID 923Sodium ionHCID 30165Iodide IonHCID 668583335-(5-chloro-1-(4-(2,2,2-trifluoroethoxy)phenyl)pentyl)-N-(2-fluoro-5-methoxy-4-(3-methyl-1H-1,2,4-triazol-1-yl)phenyl)-1H-1,2,4-triazol-3-amine

Product 1

HCID 58110130N-(2-fluoro-5-methoxy-4-(3-methyl-1H-1,2,4-triazol-1-yl)phenyl)-9-(4-(2,2,2-trifluoroethoxy)phenyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepin-2-amine

Sources & evidence

ORD record
ord-c4242d77778c4c2f82df3648ca158896
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (6/10)

Reaction notes

Loading…