1,2-Dichloroethane → [2-[[2-[3-(4-Chlorophenyl)-5-oxo-4-(3,3,3-trifluoroprop-1-enyl)-1,2,4-triazol-1-yl]acetyl]amino]-2-[3-(trifluoromethyl)phenyl]ethyl] carbamate

HRID 2318033Notes

Reaction equation

HRID 2318033 reaction equation
[C:25]([NH2:26])([O:27][CH2:28][CH:29]([c:30]1[cH:31][c:32]([C:36]([F:37])([F:38])[F:39])[cH:33][cH:34][cH:35]1)[NH2:40])=[O:41].[CH2:42]([Cl:43])[CH2:44][Cl:45].[CH:56]([N:57]([CH2:58][CH3:59])[CH:60]([CH3:61])[CH3:62])([CH3:63])[CH3:64].[Cl:1][c:2]1[cH:3][cH:4][c:5](-[c:8]2[n:9][n:10]([CH2:20][C:21](=[O:22])[OH:23])[c:11](=[O:19])[n:12]2[CH:13]=[CH:14][C:15]([F:16])([F:17])[F:18])[cH:6][cH:7]1.[ClH:24].[ClH:65].[O:66]=[CH:67][N:68]([CH3:69])[CH3:70].[OH:46][n:47]1[c:48]2[c:49]([cH:50][cH:51][cH:52][cH:53]2)[n:54][n:55]1>>[Cl:1][c:2]1[cH:3][cH:4][c:5](-[c:8]2[n:9][n:10]([CH2:20][C:21](=[O:22])[NH:40][CH:29]([CH2:28][O:27][C:25]([NH2:26])=[O:41])[c:30]3[cH:31][c:32]([C:36]([F:37])([F:38])[F:39])[cH:33][cH:34][cH:35]3)[c:11](=[O:19])[n:12]2[CH:13]=[CH:14][C:15]([F:16])([F:17])[F:18])[cH:6][cH:7]1

Participants

8

Reactant 7

HCID 111,2-DichloroethaneHCID 313Hydrochloric Acid2×HCID 6228DimethylformamideHCID 757711-HydroxybenzotriazoleHCID 81531DiisopropylethylamineHCID 595367952-Amino-2-[3-(trifluoromethyl)phenyl]ethyl carbamateHCID 667783932-[3-(4-Chlorophenyl)-5-oxo-4-(3,3,3-trifluoroprop-1-enyl)-1,2,4-triazol-1-yl]acetic acid

Product 1

HCID 72319446[2-[[2-[3-(4-Chlorophenyl)-5-oxo-4-(3,3,3-trifluoroprop-1-enyl)-1,2,4-triazol-1-yl]acetyl]amino]-2-[3-(trifluoromethyl)phenyl]ethyl] carbamate

Sources & evidence

ORD record
ord-61d9f12040b14498b4d74394eaffd487
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (10/10)

Reaction notes

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