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Calcium Cation → 2-{3-[N-(2-Methoxyethyl)-N-methylamino]-5-(6-phenylpyridin-3-yl)-4H-1,2,4-triazol-4-yl}benzonitrile

HRID 1153449
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HRID 1153449 반응식
[Br:1][c:2]1[c:3](-[n:8]2[c:9]([N:25]([CH3:26])[CH2:27][CH2:28][O:29][CH3:30])[n:10][n:11][c:12]2-[c:13]2[cH:14][n:15][c:16](-[c:19]3[cH:20][cH:21][cH:22][cH:23][cH:24]3)[cH:17][cH:18]2)[cH:4][cH:5][cH:6][cH:7]1.[C-:45]#[N:46].[C-:48]#[N:49].[CH3:38][N:39]1[CH2:40][CH2:41][CH2:42][C:43]1=[O:44].[CH:34]([Cl:35])([Cl:36])[Cl:37].[Ca+2:32].[OH-:31].[OH-:33].[Zn+2:47]>>[c:2]1([C:38]#[N:39])[c:3](-[n:8]2[c:9]([N:25]([CH3:26])[CH2:27][CH2:28][O:29][CH3:30])[n:10][n:11][c:12]2-[c:13]2[cH:14][n:15][c:16](-[c:19]3[cH:20][cH:21][cH:22][cH:23][cH:24]3)[cH:17][cH:18]2)[cH:4][cH:5][cH:6][cH:7]1
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참가 물질

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반응물 7

HCID 271Calcium CationHCID 961Hydroxide2회HCID 5975Cyanide2회HCID 6212ChloroformHCID 13387N-methyl-2-pyrrolidoneHCID 32051Zinc(2+)HCID 22019250[4-(2-Bromophenyl)-5-(6-phenylpyridin-3-yl)-4H-1,2,4-triazol-3-yl]-N-(2-methoxyethyl)-N-methylamine

생성물 1

HCID 102950342-{3-[N-(2-Methoxyethyl)-N-methylamino]-5-(6-phenylpyridin-3-yl)-4H-1,2,4-triazol-4-yl}benzonitrile

출처 및 근거

ORD 기록
ord-a419b5bae803447ba12ed2aa6883e8ae
출처 데이터셋
Training data from https://doi.org/10.1039/C8SC04228D (7/10)
DOI
10.1039/C8SC04228D

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