Water → (2-chloro-4-{[(4-cyanophenyl)(4H-1,2,4-triazol-4-yl)amino]methyl}phenyl) sulfamate

HRID 1238068

Reaction equation

HRID 1238068 reaction equation
[CH3:37][CH2:38][O:39][C:40](=[O:41])[CH3:42].[CH3:43][N:44]([CH3:45])[C:46](=[O:47])[CH3:48].[CH3:6][c:7]1[cH:8][cH:9][cH:10][cH:11][cH:12]1.[Cl:13][c:14]1[cH:15][c:16]([CH2:17][N:18]([c:19]2[cH:20][cH:21][c:22]([C:23]#[N:24])[cH:25][cH:26]2)[n:27]2[cH:28][n:29][n:30][cH:31]2)[cH:32][cH:33][c:34]1[OH:35].[OH2:36].[S:1]([NH2:2])(=[O:3])(=[O:4])[Cl:5]>>[S:1]([NH2:2])(=[O:3])(=[O:4])[O:35][c:34]1[c:14]([Cl:13])[cH:15][c:16]([CH2:17][N:18]([c:19]2[cH:20][cH:21][c:22]([C:23]#[N:24])[cH:25][cH:26]2)[n:27]2[cH:28][n:29][n:30][cH:31]2)[cH:32][cH:33]1

Participants

7

Reactant 6

HCID 962WaterHCID 1140TolueneHCID 8857Ethyl AcetateHCID 24499Chlorosulfamic acidHCID 31374DimethylacetamideHCID 219768724-[(3-Chloro-4-hydroxy-benzyl)-[1,2,4]triazol-4-yl-amino]-benzonitrile

Product 1

HCID 11732219(2-chloro-4-{[(4-cyanophenyl)(4H-1,2,4-triazol-4-yl)amino]methyl}phenyl) sulfamate

Sources & evidence

ORD record
ord-def27b5f1c0b43d1b6fa89cc54e5ce6b
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (5/10)

Linked notes

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