Acetate → 4'-{[3-butyl-1-(2,2-dimethyl-2,3-dihydro-1-benzofuran-5-yl)-5-oxo-1,5-dihydro-4H-1,2,4-triazol-4-yl]methyl}biphenyl-2-carbonitrile

HRID 171134Notes

Reaction equation

HRID 171134 reaction equation
[C:59]([O-:60])(=[O:61])[CH3:62].[C:64]([O-:65])(=[O:66])[CH3:67].[CH2:1]([CH2:2][CH2:3][CH3:4])[c:5]1[n:6][nH:7][c:8](=[O:25])[n:9]1[CH2:10][c:11]1[cH:12][cH:13][c:14](-[c:17]2[c:18]([C:23]#[N:24])[cH:19][cH:20][cH:21][cH:22]2)[cH:15][cH:16]1.[CH3:26][C:27]1([CH3:39])[O:28][c:29]2[c:30]([cH:32][c:33]([B:36]([OH:37])[OH:38])[cH:34][cH:35]2)[CH2:31]1.[CH3:46][CH2:47][N:48]([CH2:49][CH3:50])[CH2:51][CH3:52].[CH3:53][CH2:54][O:55][C:56](=[O:57])[CH3:58].[Cl:68][CH2:69][Cl:70].[Cu+2:63].[cH:40]1[cH:41][cH:42][n:43][cH:44][cH:45]1>>[CH2:1]([CH2:2][CH2:3][CH3:4])[c:5]1[n:6][n:7](-[c:33]2[cH:32][c:30]3[c:29]([cH:35][cH:34]2)[O:28][C:27]([CH3:26])([CH3:39])[CH2:31]3)[c:8](=[O:25])[n:9]1[CH2:10][c:11]1[cH:12][cH:13][c:14](-[c:17]2[c:18]([C:23]#[N:24])[cH:19][cH:20][cH:21][cH:22]2)[cH:15][cH:16]1

Participants

9

Reactant 8

HCID 175Acetate2×HCID 1049PyridineHCID 6344DichloromethaneHCID 8471TriethylamineHCID 8857Ethyl AcetateHCID 27099Cupric cationHCID 149510524'-[(3-butyl-5-oxo-1,5-dihydro-4H-1,2,4-triazol-4-yl)methyl]biphenyl-2-carbonitrileHCID 23005350(2,2-Dimethyl-2,3-dihydro-1-benzofuran-5-yl)boronic acid

Product 1

HCID 574603834'-{[3-butyl-1-(2,2-dimethyl-2,3-dihydro-1-benzofuran-5-yl)-5-oxo-1,5-dihydro-4H-1,2,4-triazol-4-yl]methyl}biphenyl-2-carbonitrile

Sources & evidence

ORD record
ord-a6640c118c004758a48d47493c27fac2
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (9/10)

Reaction notes

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