Hydrochloric Acid → Hydrochloric Acid

HRID 2137722Notes

Reaction equation

HRID 2137722 reaction equation
[CH3:41][N:42]([CH3:43])[CH:44]=[O:45].[CH3:46][C:47]#[N:48].[Cl:10][CH2:11][c:12]1[cH:13][cH:14][c:15](-[c:18]2[c:19]([N:24]3[CH2:25][CH2:26][N:27]([CH2:30][c:31]4[cH:32][n:33][n:34]([CH3:37])[c:35]4[CH3:36])[CH2:28][CH2:29]3)[n:20][cH:21][cH:22][n:23]2)[cH:16][cH:17]1.[ClH:40].[ClH:8].[ClH:9].[H-:6].[I-:39].[Na+:38].[Na+:7].[OH2:49].[nH:1]1[n:2][cH:3][n:4][cH:5]1>>[ClH:10].[n:1]1([CH2:11][c:12]2[cH:13][cH:14][c:15](-[c:18]3[c:19]([N:24]4[CH2:25][CH2:26][N:27]([CH2:30][c:31]5[cH:32][n:33][n:34]([CH3:37])[c:35]5[CH3:36])[CH2:28][CH2:29]4)[n:20][cH:21][cH:22][n:23]3)[cH:16][cH:17]2)[n:2][cH:3][n:4][cH:5]1

Participants

11

Reactant 9

HCID 313Hydrochloric Acid3×HCID 923Sodium ion2×HCID 962WaterHCID 6228DimethylformamideHCID 6342AcetonitrileHCID 92571H-1,2,4-TriazoleHCID 30165Iodide IonHCID 166653HydrideHCID 685941612-[4-(Chloromethyl)phenyl]-3-[4-[(1,5-dimethylpyrazol-4-yl)methyl]piperazin-1-yl]pyrazine

Product 2

HCID 313Hydrochloric AcidHCID 593220392-[4-[(1,5-Dimethylpyrazol-4-yl)methyl]piperazin-1-yl]-3-[4-(1,2,4-triazol-1-ylmethyl)phenyl]pyrazine

Sources & evidence

ORD record
ord-5b782b2eb4c1432a9a7e2e429b27f0fb
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (4/10)

Reaction notes

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