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

Systemtic Name: ethyl 2-[[5-[(1-adamantylcarbonylamino)methyl]-4-butyl-1,2,4-triazol-3-yl]sulfanyl]ethanoate Openeye Name: ethyl 2-[[5-[(adamantane-1-carbonylamino)methyl]-4-butyl-1,2,4-triazol-3-yl]sulfanyl]acetate CAS Name: 2-[[5-[[[1-adamantyl(oxo)methyl]amino]methyl]-4-butyl-1,2,4-triazol-3-yl]thio]acetic acid ethyl ester IUPAC Name: ethyl 2-[[5-[(adamantane-1-carbonylamino)methyl]-4-butyl-1,2,4-triazol-3-yl]sulfanyl]acetate Traditional Name: 2-[[5-[(adamantane-1-carbonylamino)methyl]-4-butyl-1,2,4-triazol-3-yl]thio]acetic acid ethyl ester Formula: C22H34N4O3S MolecularWeight: 434.59536

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Descriptors Computed from Structure

Canonical SMILES:

CCCCN1C(=NN=C1SCC(=O)OCC)CNC(=O)C23CC4CC(C2)CC(C4)C3

Isomeric SMILES

CCCCN1C(=NN=C1SCC(=O)OCC)CNC(=O)C23CC4CC(C2)CC(C4)C3

InChI

InChI=1S/C22H34N4O3S/c1-3-5-6-26-18(24-25-21(26)30-14-19(27)29-4-2)13-23-20(28)22-10-15-7-16(11-22)9-17(8-15)12-22/h15-17H,3-14H2,1-2H3,(H,23,28)