Acetonitrile → 3-(4-methoxybenzyl)-1-[(15-methyl-8-nitrotetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaen-15-yl)carbonyl]-1H-1,2,4-triazol-5-amine

HRID 125446Notes

Reaction equation

HRID 125446 reaction equation
[CH2:34]([N:35]([CH:36]([CH3:37])[CH3:38])[CH:39]([CH3:40])[CH3:41])[CH3:42].[CH3:1][C:2]1([C:21](=[O:22])[OH:23])[CH:3]2[c:4]3[cH:5][cH:6][cH:7][cH:8][c:9]3[C:10]([N+:18](=[O:19])[O-:20])([c:11]3[cH:12][cH:13][cH:14][cH:15][c:16]32)[CH2:17]1.[CH3:43][CH2:44][N:45]=[C:46]=[N:47][CH2:48][CH2:49][CH2:50][N:51]([CH3:52])[CH3:53].[CH3:54][O:55][c:56]1[cH:57][cH:58][c:59]([CH2:60][c:61]2[n:62][c:63]([NH2:66])[n:64][nH:65]2)[cH:67][cH:68]1.[CH3:69][C:70]#[N:71].[OH:24][n:25]1[c:26]2[cH:27][cH:28][cH:29][cH:30][c:31]2[n:32][n:33]1>>[CH3:1][C:2]1([C:21](=[O:22])[n:64]2[c:63]([NH2:66])[n:62][c:61]([CH2:60][c:59]3[cH:58][cH:57][c:56]([O:55][CH3:54])[cH:68][cH:67]3)[n:65]2)[CH:3]2[c:4]3[cH:5][cH:6][cH:7][cH:8][c:9]3[C:10]([N+:18](=[O:19])[O-:20])([c:11]3[cH:12][cH:13][cH:14][cH:15][c:16]32)[CH2:17]1

Participants

7

Reactant 6

HCID 6342AcetonitrileHCID 159081-Ethyl-3-(3'-dimethylaminopropyl)carbodiimideHCID 757711-HydroxybenzotriazoleHCID 81531DiisopropylethylamineHCID 51993205-(4-methoxybenzyl)-1H-1,2,4-triazol-3-amineHCID 596985749-Nitro-9,10-dihydro-11-methyl-9,10-ethanoanthracene-11-carboxylic acid

Product 1

HCID 586703273-(4-methoxybenzyl)-1-[(15-methyl-8-nitrotetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaen-15-yl)carbonyl]-1H-1,2,4-triazol-5-amine

Sources & evidence

ORD record
ord-d3a61642d2fd45e28352ef2558fb0bb7
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (2/10)

Reaction notes

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