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

HRID 147632Notes

Reaction equation

HRID 147632 reaction equation
[CH3:50][C:51](=[O:52])[CH3:53].[CH:41]([N:42]([CH:43]([CH3:44])[CH3:45])[CH2:46][CH3:47])([CH3:48])[CH3:49].[Cl:1][CH2:2][CH2:3][CH2:4][CH2:5][CH:6]([c:7]1[cH:8][cH:9][c:10]([O:13][C:14]([F:15])([F:16])[F:17])[cH:11][cH:12]1)[c:18]1[n:19][c:20]([NH:23][c:24]2[cH:25][c:26]([F:38])[c:27](-[n:32]3[n:33][c:34]([CH3:37])[n:35][cH:36]3)[c:28]([O:30][CH3:31])[cH:29]2)[n:21][nH:22]1.[I-:40].[Na+:39]>>[CH2:2]1[CH2:3][CH2:4][CH2:5][CH:6]([c:7]2[cH:8][cH:9][c:10]([O:13][C:14]([F:15])([F:16])[F:17])[cH:11][cH:12]2)[c:18]2[n:19][c:20]([NH:23][c:24]3[cH:25][c:26]([F:38])[c:27](-[n:32]4[n:33][c:34]([CH3:37])[n:35][cH:36]4)[c:28]([O:30][CH3:31])[cH:29]3)[n:21][n:22]21

Participants

6

Reactant 5

HCID 180AcetoneHCID 923Sodium ionHCID 30165Iodide IonHCID 81531DiisopropylethylamineHCID 668599225-(5-chloro-1-(4-(trifluoromethoxy)phenyl)pentyl)-N-(3-fluoro-5-methoxy-4-(3-methyl-1H-1,2,4-triazol-1-yl)phenyl)-1H-1,2,4-triazol-3-amine

Product 1

HCID 58110060N-(3-fluoro-5-methoxy-4-(3-methyl-1H-1,2,4-triazol-1-yl)phenyl)-9-(4-(trifluoromethoxy)phenyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepin-2-amine

Sources & evidence

ORD record
ord-29ee91e872f04a82bc9af2f0b27e4200
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (9/10)

Reaction notes

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