Bicarbonate Ion → 4'-({4-[trans-4-(Oxiran-2-ylmethoxy)cyclohexyl]-5-oxo-7-propyl-4,5-dihydro[1,2,4]triazolo[1,5-a]pyrimidin-6-yl}methyl)biphenyl-2-carbonitrile

HRID 205494

Reaction equation

HRID 205494 reaction equation
[C:50](=[O:51])([O-:52])[OH:53].[CH3:62][C:63]#[N:64].[Cl:39][c:40]1[cH:41][cH:42][cH:43][c:44]([C:45]([O:46][OH:48])=[O:47])[cH:49]1.[Na+:54].[Na+:60].[Na+:61].[O:1]=[c:2]1[n:3]([CH:29]2[CH2:30][CH2:31][CH:32]([O:35][CH2:36][CH:37]=[CH2:38])[CH2:33][CH2:34]2)[c:4]2[n:5]([c:6]([CH2:23][CH2:24][CH3:25])[c:7]1[CH2:8][c:9]1[cH:10][cH:11][c:12](-[c:15]3[c:16]([C:21]#[N:22])[cH:17][cH:18][cH:19][cH:20]3)[cH:13][cH:14]1)[n:26][cH:27][n:28]2.[S:55]([O-:56])([O-:57])(=[O:58])=[S:59]>>[O:1]=[c:2]1[n:3]([CH:29]2[CH2:30][CH2:31][CH:32]([O:35][CH2:36][CH:37]3[CH2:38][O:47]3)[CH2:33][CH2:34]2)[c:4]2[n:5]([c:6]([CH2:23][CH2:24][CH3:25])[c:7]1[CH2:8][c:9]1[cH:10][cH:11][c:12](-[c:15]3[c:16]([C:21]#[N:22])[cH:17][cH:18][cH:19][cH:20]3)[cH:13][cH:14]1)[n:26][cH:27][n:28]2

Participants

7

Reactant 6

HCID 769Bicarbonate IonHCID 923Sodium ion3×HCID 1084Thiosulfate ionHCID 6342AcetonitrileHCID 70297m-Chloroperbenzoic acidHCID 670099694'-({5-Oxo-4-[4-(prop-2-en-1-yloxy)cyclohexyl]-7-propyl-4,5-dihydro[1,2,4]triazolo[1,5-a]pyrimidin-6-yl}methyl)biphenyl-2-carbonitrile

Product 1

HCID 866440434'-({4-[trans-4-(Oxiran-2-ylmethoxy)cyclohexyl]-5-oxo-7-propyl-4,5-dihydro[1,2,4]triazolo[1,5-a]pyrimidin-6-yl}methyl)biphenyl-2-carbonitrile

Sources & evidence

ORD record
ord-7ad203f8f4b04465a2889010c7eb4f46
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (6/10)

Linked notes

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