Acetone → N-(4-(4-chloro-1H-imidazol-1-yl)-3-methoxyphenyl)-9-(4-(2,2,2-trifluoroethoxy)phenyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepin-2-amine

HRID 197391Notes

Reaction equation

HRID 197391 reaction equation
[CH3:41][C:42](=[O:43])[CH3:44].[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[cH:26][c:27]([O:37][CH3:38])[c:28](-[n:31]3[cH:32][n:33][c:34]([Cl:36])[cH:35]3)[cH:29][cH:30]2)[n:22][nH:23]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][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[cH:26][c:27]([O:37][CH3:38])[c:28](-[n:31]4[cH:32][n:33][c:34]([Cl:36])[cH:35]4)[cH:29][cH:30]3)[n:22][n:23]21

Participants

5

Reactant 4

HCID 180AcetoneHCID 923Sodium ionHCID 30165Iodide IonHCID 668594105-(5-chloro-1-(4-(2,2,2-trifluoroethoxy)phenyl)pentyl)-N-(4-(4-chloro-1H-imidazol-1-yl)-3-methoxyphenyl)-1H-1,2,4-triazol-3-amine

Product 1

HCID 58110027N-(4-(4-chloro-1H-imidazol-1-yl)-3-methoxyphenyl)-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-94ad2e81a08f49f1bbabd7ba13859ca7
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (6/10)

Reaction notes

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