Water → 4-[2-(5-amino-4-[4-cyclopropyl-7-methoxynaphthalen-1-yl]-4H-1,2,4-triazol-3-ylthio)acetamido]-3-chlorobenzoic acid

HRID 319702Notes

Reaction equation

[Br:35][c:36]1[n:37](-[c:38]2[c:39]3[c:40]([cH:41][cH:44][c:45]([O:46][CH3:47])[cH:48]3)[c:49]([CH3:50])[cH:51][cH:52]2)[c:53]([S:54][CH2:42][C:43]([NH:55][c:56]2[cH:57][cH:58][c:59]([C:60]([OH:61])=[O:62])[cH:63][c:64]2[Cl:65])=[O:66])[n:67][n:68]1.[NH2:1][c:2]1[n:3](-[c:22]2[cH:23][cH:24][c:25]([CH3:34])[c:26]3[cH:27][cH:28][c:29]([O:32][CH3:33])[cH:30][c:31]23)[c:4]([S:7][CH2:8][C:9](=[O:10])[NH:11][c:12]2[c:13]([Cl:21])[cH:14][c:15]([C:16](=[O:17])[OH:18])[cH:19][cH:20]2)[n:5][n:6]1.[O:70]=[CH:71][N:72]([CH3:73])[CH3:74].[OH2:69]>>[NH2:1][c:2]1[n:3](-[c:22]2[cH:23][cH:24][c:25]([CH:34]3[CH2:42][CH2:43]3)[c:26]3[cH:27][cH:28][c:29]([O:32][CH3:33])[cH:30][c:31]23)[c:4]([S:7][CH2:8][C:9](=[O:10])[NH:11][c:12]2[c:13]([Cl:21])[cH:14][c:15]([C:16](=[O:17])[OH:18])[cH:19][cH:20]2)[n:5][n:6]1

Participants

Reactant 4

HCID 962Water

HCID 6228Dimethylformamide

HCID 160586974-(2-(5-bromo-4-(7-methoxy-4-methylnaphthalen-1-yl)-4H-1,2,4-triazol-3-ylthio)acetamido)-3-chlorobenzoic acid

HCID 598131144-(2-(5-amino-4-(7-methoxy-4-methylnaphthalen-1-yl)-4H-1,2,4-triazol-3-ylthio)acetamido)-3-chlorobenzoic acid

Product 1

HCID 598131054-[2-(5-amino-4-[4-cyclopropyl-7-methoxynaphthalen-1-yl]-4H-1,2,4-triazol-3-ylthio)acetamido]-3-chlorobenzoic acid

Sources & evidence

ORD record: ord-e37732da9def4454800b51e0e0a73722
Source dataset: Training data from https://doi.org/10.1039/C8SC04228D (8/10)
DOI: 10.1039/C8SC04228D

Reaction notes

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