Acetone → N-(3-fluoro-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 108644Notes

Reaction equation

HRID 108644 reaction equation
[CH3:40][C:41](=[O:42])[CH3:43].[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][cH:27][c:28](-[n:32]3[n:33][c:34]([CH3:37])[n:35][cH:36]3)[c:29]([F:31])[cH:30]2)[n:22][nH:23]1.[I-:39].[Na+:38]>>[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][cH:27][c:28](-[n:32]4[n:33][c:34]([CH3:37])[n:35][cH:36]4)[c:29]([F:31])[cH:30]3)[n:22][n:23]21

Participants

5

Reactant 4

HCID 180AcetoneHCID 923Sodium ionHCID 30165Iodide IonHCID 668609835-(5-chloro-1-(4-(2,2,2-trifluoroethoxy)phenyl)pentyl)-N-(5-fluoro-4-(3-methyl-1H-1,2,4-triazol-1-yl)phenyl)-1H-1,2,4-triazol-3-amine

Product 1

HCID 58110083N-(3-fluoro-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-935c3afb6df0437286974b9987700f60
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (2/10)

Reaction notes

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