ethyl 2-[[5-[(1-adamantylcarbonylamino)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]propanoate

Systemtic Name: ethyl 2-[[5-[(1-adamantylcarbonylamino)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]propanoate Openeye Name: ethyl 2-[[5-[(adamantane-1-carbonylamino)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]propanoate CAS Name: 2-[[5-[[[1-adamantyl(oxo)methyl]amino]methyl]-4-ethyl-1,2,4-triazol-3-yl]thio]propanoic acid ethyl ester IUPAC Name: ethyl 2-[[5-[(adamantane-1-carbonylamino)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]propanoate Traditional Name: 2-[[5-[(adamantane-1-carbonylamino)methyl]-4-ethyl-1,2,4-triazol-3-yl]thio]propionic acid ethyl ester Formula: C21H32N4O3S MolecularWeight: 420.56878

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Descriptors Computed from Structure

Canonical SMILES:

CCN1C(=NN=C1SC(C)C(=O)OCC)CNC(=O)C23CC4CC(C2)CC(C4)C3

Isomeric SMILES

CCN1C(=NN=C1SC(C)C(=O)OCC)CNC(=O)C23CC4CC(C2)CC(C4)C3

InChI

InChI=1S/C21H32N4O3S/c1-4-25-17(23-24-20(25)29-13(3)18(26)28-5-2)12-22-19(27)21-9-14-6-15(10-21)8-16(7-14)11-21/h13-16H,4-12H2,1-3H3,(H,22,27)