Potassium Cation → 7-(1,3-dimethyl-1H-pyrazol-5-yl)-3-(3-((4-methyl-5-(2-methyl-5-quinolinyl)-4H-1,2,4-triazol-3-yl)thio)propyl)-2,3,4,5-tetrahydro-1H-3-benzazepine

HRID 1221412Notes

Reaction equation

HRID 1221412 reaction equation
[C:43](=[O:44])([O-:45])[O-:46].[CH3:1][n:2]1[n:3][c:4]([CH3:18])[cH:5][c:6]1-[c:7]1[cH:8][c:9]2[c:10]([cH:16][cH:17]1)[CH2:11][CH2:12][NH:13][CH2:14][CH2:15]2.[CH3:49][N:50]([CH3:51])[CH:52]=[O:53].[Cl:19][CH2:20][CH2:21][CH2:22][S:23][c:24]1[n:25]([CH3:40])[c:26](-[c:29]2[c:30]3[cH:31][cH:32][c:33]([CH3:39])[n:34][c:35]3[cH:36][cH:37][cH:38]2)[n:27][n:28]1.[I-:42].[K+:47].[K+:48].[Na+:41].[OH2:54]>>[CH3:1][n:2]1[n:3][c:4]([CH3:18])[cH:5][c:6]1-[c:7]1[cH:8][c:9]2[c:10]([cH:16][cH:17]1)[CH2:11][CH2:12][N:13]([CH2:20][CH2:21][CH2:22][S:23][c:24]1[n:25]([CH3:40])[c:26](-[c:29]3[c:30]4[cH:31][cH:32][c:33]([CH3:39])[n:34][c:35]4[cH:36][cH:37][cH:38]3)[n:27][n:28]1)[CH2:14][CH2:15]2

Participants

9

Reactant 8

HCID 813Potassium Cation2×HCID 923Sodium ionHCID 962WaterHCID 6228DimethylformamideHCID 19660Carbonate IonHCID 30165Iodide IonHCID 251050497-(1,3-Dimethyl-1H-pyrazol-5-yl)-2,3,4,5-tetrahydro-1H-3-benzazepineHCID 251050505-(5-[(3-chloropropyl)thio]-4-methyl-4H-1,2,4-triazol-3-yl)-2-methylquinoline

Product 1

HCID 115846607-(1,3-dimethyl-1H-pyrazol-5-yl)-3-(3-((4-methyl-5-(2-methyl-5-quinolinyl)-4H-1,2,4-triazol-3-yl)thio)propyl)-2,3,4,5-tetrahydro-1H-3-benzazepine

Sources & evidence

ORD record
ord-36b0283a4ad1405cbeca51cbf91cabfc
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (5/10)

Reaction notes

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