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

Systemtic Name: hexadecyl 4-[[4-(2-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-4-oxidanylidene-butanoate Openeye Name: hexadecyl 4-[[4-(o-tolyl)-5-(4-pyridyl)-1,2,4-triazol-3-yl]sulfanyl]-4-oxo-butanoate CAS Name: 4-[[4-(2-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]thio]-4-oxobutanoic acid hexadecyl ester IUPAC Name: hexadecyl 4-[[4-(2-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-4-oxobutanoate Traditional Name: 4-keto-4-[[4-(o-tolyl)-5-(4-pyridyl)-1,2,4-triazol-3-yl]thio]butyric acid cetyl ester Formula: C34H48N4O3S MolecularWeight: 592.83492

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCCCCCCCCCOC(=O)CCC(=O)SC1=NN=C(N1C2=CC=CC=C2C)C3=CC=NC=C3

Isomeric SMILES

CCCCCCCCCCCCCCCCOC(=O)CCC(=O)SC1=NN=C(N1C2=CC=CC=C2C)C3=CC=NC=C3

InChI

InChI=1S/C34H48N4O3S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-18-27-41-31(39)21-22-32(40)42-34-37-36-33(29-23-25-35-26-24-29)38(34)30-20-17-16-19-28(30)2/h16-17,19-20,23-26H,3-15,18,21-22,27H2,1-2H3