Sodium ion → 4-[(4-Benzyloxy-3-trifluoromethyl-benzyl)-[1,2,4]triazol-4-yl-amino]benzonitrile

HRID 1151042Notes

Reaction equation

HRID 1151042 reaction equation
[CH2:17]([c:18]1[cH:19][cH:20][cH:21][cH:22][cH:23]1)[O:24][c:25]1[c:26]([C:33]([F:34])([F:35])[F:36])[cH:27][c:28]([CH2:31][Cl:32])[cH:29][cH:30]1.[CH3:37][CH2:38][O:39][C:40](=[O:41])[CH3:42].[H-:1].[Na+:2].[O:43]=[CH:44][N:45]([CH3:46])[CH3:47].[OH2:48].[n:3]1[n:4][cH:5][n:6]([NH:8][c:9]2[cH:10][cH:11][c:12]([C:13]#[N:14])[cH:15][cH:16]2)[cH:7]1>>[n:3]1[n:4][cH:5][n:6]([N:8]([c:9]2[cH:10][cH:11][c:12]([C:13]#[N:14])[cH:15][cH:16]2)[CH2:31][c:28]2[cH:27][c:26]([C:33]([F:34])([F:35])[F:36])[c:25]([O:24][CH2:17][c:18]3[cH:19][cH:20][cH:21][cH:22][cH:23]3)[cH:30][cH:29]2)[cH:7]1

Participants

8

Reactant 7

HCID 923Sodium ionHCID 962WaterHCID 6228DimethylformamideHCID 8857Ethyl AcetateHCID 166653HydrideHCID 10307909Benzonitrile, 4-(4H-1,2,4-triazol-4-ylamino)-HCID 167490241-Benzyloxy-4-chloromethyl-2-trifluoromethyl-benzene

Product 1

HCID 167495474-[(4-Benzyloxy-3-trifluoromethyl-benzyl)-[1,2,4]triazol-4-yl-amino]benzonitrile

Sources & evidence

ORD record
ord-4ad5da652215481088b789558ad042bd
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (7/10)

Reaction notes

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