Water → 4-[[2-[[5-amino-4-(4-cyclopropyl-1-naphthalenyl)-4H-1,2,4-triazol-3-yl]thio]acetyl]amino]-3-chloroBenzoic acid

HRID 200922Notes

Reaction equation

HRID 200922 reaction equation
[Cl:21][c:22]1[cH:23][c:24]([C:25](=[O:26])[OH:27])[cH:28][cH:29][c:30]1[NH:31][C:32]([CH2:33][Cl:34])=[O:35].[NH2:1][c:2]1[n:3](-[c:8]2[cH:9][cH:10][c:11]([CH:18]3[CH2:19][CH2:20]3)[c:12]3[cH:13][cH:14][cH:15][cH:16][c:17]23)[c:4]([SH:7])[n:5][n:6]1.[O:37]=[CH:38][N:39]([CH3:40])[CH3:41].[OH2:36]>>[NH2:1][c:2]1[n:3](-[c:8]2[cH:9][cH:10][c:11]([CH:18]3[CH2:19][CH2:20]3)[c:12]3[cH:13][cH:14][cH:15][cH:16][c:17]23)[c:4]([S:7][CH2:33][C:32]([NH:31][c:30]2[c:22]([Cl:21])[cH:23][c:24]([C:25](=[O:26])[OH:27])[cH:28][cH:29]2)=[O:35])[n:5][n:6]1

Participants

5

Reactant 4

HCID 962WaterHCID 6228DimethylformamideHCID 573589673-Chloro-4-(2-chloroacetamido)benzoic acidHCID 178509206HCID 178509206, compound

Product 1

HCID 573589664-[[2-[[5-amino-4-(4-cyclopropyl-1-naphthalenyl)-4H-1,2,4-triazol-3-yl]thio]acetyl]amino]-3-chloroBenzoic acid

Sources & evidence

ORD record
ord-9ebe452145094f73bafba7e75639cea4
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (6/10)

Reaction notes

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