3-[3-(4-ethoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[(2S)-octan-2-yl]propanamide

Systemtic Name: 3-[3-(4-ethoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[(2S)-octan-2-yl]propanamide Openeye Name: 3-[3-(4-ethoxyphenyl)-5-thioxo-1H-1,2,4-triazol-4-yl]-N-[(1S)-1-methylheptyl]propanamide CAS Name: 3-[3-(4-ethoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[(2S)-octan-2-yl]propanamide IUPAC Name: 3-[3-(4-ethoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[(2S)-octan-2-yl]propanamide Traditional Name: N-[(1S)-1-methylheptyl]-3-(3-p-phenetyl-5-thioxo-1H-1,2,4-triazol-4-yl)propionamide Formula: C21H32N4O2S MolecularWeight: 404.56938

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCC(C)NC(=O)CCN1C(=NNC1=S)C2=CC=C(C=C2)OCC

Isomeric SMILES

CCCCCC[C@H](C)NC(=O)CCN1C(=NNC1=S)C2=CC=C(C=C2)OCC

InChI

InChI=1S/C21H32N4O2S/c1-4-6-7-8-9-16(3)22-19(26)14-15-25-20(23-24-21(25)28)17-10-12-18(13-11-17)27-5-2/h10-13,16H,4-9,14-15H2,1-3H3,(H,22,26)(H,24,28)/t16-/m0/s1