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

HRID 160954

Reaction equation

HRID 160954 reaction equation
[Br-:50].[Br:47][CH2:48][Br:49].[CH2:51]([N+:52]([CH2:53][CH3:54])([CH2:55][CH3:56])[CH2:57][CH3:58])[c:59]1[cH:60][cH:61][cH:62][cH:63][cH:64]1.[N:43]([O-:44])=[O:45].[NH2:7][c:8]1[n:9](-[c:28]2[cH:29][cH:30][c:31]([CH:40]3[CH2:41][CH2:42]3)[c:32]3[cH:33][cH:34][c:35]([O:38][CH3:39])[cH:36][c:37]23)[c:10]([S:13][CH2:14][C:15](=[O:16])[NH:17][c:18]2[c:19]([Cl:27])[cH:20][c:21]([C:22](=[O:23])[OH:24])[cH:25][cH:26]2)[n:11][n:12]1.[Na+:46].[OH:1][C:2]([CH:3]([Cl:4])[Cl:5])=[O:6]>>[c:8]1([Br:47])[n:9](-[c:28]2[cH:29][cH:30][c:31]([CH:40]3[CH2:41][CH2:42]3)[c:32]3[cH:33][cH:34][c:35]([O:38][CH3:39])[cH:36][c:37]23)[c:10]([S:13][CH2:14][C:15](=[O:16])[NH:17][c:18]2[c:19]([Cl:27])[cH:20][c:21]([C:22](=[O:23])[OH:24])[cH:25][cH:26]2)[n:11][n:12]1

Participants

8

Reactant 7

HCID 259Bromide ionHCID 923Sodium ionHCID 946NitriteHCID 3024DibromomethaneHCID 6597Dichloroacetic AcidHCID 17208BenzyltriethylammoniumHCID 598131054-[2-(5-amino-4-[4-cyclopropyl-7-methoxynaphthalen-1-yl]-4H-1,2,4-triazol-3-ylthio)acetamido]-3-chlorobenzoic acid

Product 1

HCID 162218174-[2-(5-bromo-4-[4-cyclopropyl-7-methoxynaphthalen-1-yl]-4H-1,2,4-triazol-3-ylthio)acetamido]-3-chlorobenzoic acid

Sources & evidence

ORD record
ord-b3241c548a1644b380ba1ea9962c52aa
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (9/10)

Linked notes

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