hexadecyl 4-[(4-cyclohexyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-4-oxidanylidene-butanoate

Systemtic Name: hexadecyl 4-[(4-cyclohexyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-4-oxidanylidene-butanoate Openeye Name: hexadecyl 4-[[4-cyclohexyl-5-(4-pyridyl)-1,2,4-triazol-3-yl]sulfanyl]-4-oxo-butanoate CAS Name: 4-[(4-cyclohexyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)thio]-4-oxobutanoic acid hexadecyl ester IUPAC Name: hexadecyl 4-[(4-cyclohexyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-4-oxobutanoate Traditional Name: 4-[[4-cyclohexyl-5-(4-pyridyl)-1,2,4-triazol-3-yl]thio]-4-keto-butyric acid cetyl ester Formula: C33H52N4O3S MolecularWeight: 584.85598

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCCCCCCCCCOC(=O)CCC(=O)SC1=NN=C(N1C2CCCCC2)C3=CC=NC=C3

Isomeric SMILES

CCCCCCCCCCCCCCCCOC(=O)CCC(=O)SC1=NN=C(N1C2CCCCC2)C3=CC=NC=C3

InChI

InChI=1S/C33H52N4O3S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18-27-40-30(38)21-22-31(39)41-33-36-35-32(28-23-25-34-26-24-28)37(33)29-19-16-15-17-20-29/h23-26,29H,2-22,27H2,1H3