Water → Sulfamic Acid 4-{3-[(4-cyano-phenyl)-[1,2,4]triazol-4-yl-amino]-propylsulfanyl}-phenyl Ester

HRID 91896

Reaction equation

HRID 91896 reaction equation
[CH3:39][CH2:40][O:41][C:42](=[O:43])[CH3:44].[CH3:45][N:46]([CH3:47])[C:48](=[O:49])[CH3:50].[CH3:6][c:7]1[cH:8][cH:9][cH:10][cH:11][cH:12]1.[OH2:38].[OH:13][c:14]1[cH:15][cH:16][c:17]([S:20][CH2:21][CH2:22][CH2:23][N:24]([c:25]2[cH:26][cH:27][c:28]([C:29]#[N:30])[cH:31][cH:32]2)[n:33]2[cH:34][n:35][n:36][cH:37]2)[cH:18][cH:19]1.[S:1]([NH2:2])(=[O:3])(=[O:4])[Cl:5]>>[S:1]([NH2:2])(=[O:3])(=[O:4])[O:13][c:14]1[cH:15][cH:16][c:17]([S:20][CH2:21][CH2:22][CH2:23][N:24]([c:25]2[cH:26][cH:27][c:28]([C:29]#[N:30])[cH:31][cH:32]2)[n:33]2[cH:34][n:35][n:36][cH:37]2)[cH:18][cH:19]1

Participants

7

Reactant 6

HCID 962WaterHCID 1140TolueneHCID 8857Ethyl AcetateHCID 24499Chlorosulfamic acidHCID 31374DimethylacetamideHCID 219768664-{[3-(4-Hydroxy-phenylsulfanyl)-propyl]-[1,2,4]triazol-4-yl-amino}-benzonitrile

Product 1

HCID 21044501Sulfamic Acid 4-{3-[(4-cyano-phenyl)-[1,2,4]triazol-4-yl-amino]-propylsulfanyl}-phenyl Ester

Sources & evidence

ORD record
ord-2e00142e29be44128b6c42e56bdd3f86
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (2/10)

Linked notes

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