1H-1,2,4-Triazole-1-acetamide, 3-cyano-N-[(3S)-1-(2-methyl-6-quinolinyl)-3-py...
C19H19N7O
3094992-69-2 Copyright (C) 2025 ACS
 27 30  0  0  1  0  0  0  0  0999 V2000
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   13.4926    3.7162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7385    4.6214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6536    2.1847    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1299    4.0548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6362    4.3750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    6.1600    4.0011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.3100    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   16.1454    3.9951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.4791    4.7651    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <cas.rn>
3094992-69-2

> <ca.index.name>
1H-1,2,4-Triazole-1-acetamide, 3-cyano-N-[(3S)-1-(2-methyl-6-quinolinyl)-3-pyrrolidinyl]-

> <molecular.formula>
C19H19N7O

> <smiles.canonical>
N#CC=1N=CN(N1)CC(=O)NC2CN(C=3C=CC=4N=C(C=CC4C3)C)CC2

> <smiles.isomeric>
N(C(CN1N=C(C#N)N=C1)=O)[C@@H]2CN(C3=CC4=C(C=C3)N=C(C)C=C4)CC2

> <molecular.weight>
361.40

> <density.predicted>
1.401±0.14 g/cm3    Temp: 25 °C; Press: 760 Torr

> <pka.predicted>
13.607±0.20    Most Acidic Temp: 25 °C

$$$$
