methyl 7-[3-[3-(4-ethoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanoylamino]heptanoate

Systemtic Name: methyl 7-[3-[3-(4-ethoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanoylamino]heptanoate Openeye Name: methyl 7-[3-[3-(4-ethoxyphenyl)-5-thioxo-1H-1,2,4-triazol-4-yl]propanoylamino]heptanoate CAS Name: 7-[[3-[3-(4-ethoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-1-oxopropyl]amino]heptanoic acid methyl ester IUPAC Name: methyl 7-[3-[3-(4-ethoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanoylamino]heptanoate Traditional Name: 7-[3-(3-p-phenetyl-5-thioxo-1H-1,2,4-triazol-4-yl)propanoylamino]enanthic acid methyl ester Formula: C21H30N4O4S MolecularWeight: 434.5523

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Descriptors Computed from Structure

Canonical SMILES:

CCOC1=CC=C(C=C1)C2=NNC(=S)N2CCC(=O)NCCCCCCC(=O)OC

Isomeric SMILES

CCOC1=CC=C(C=C1)C2=NNC(=S)N2CCC(=O)NCCCCCCC(=O)OC

InChI

InChI=1S/C21H30N4O4S/c1-3-29-17-11-9-16(10-12-17)20-23-24-21(30)25(20)15-13-18(26)22-14-7-5-4-6-8-19(27)28-2/h9-12H,3-8,13-15H2,1-2H3,(H,22,26)(H,24,30)