[(3S)-4-azanylidene-3-cyano-2-oxidanylidene-pentyl] 2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanoate

Systemtic Name: [(3S)-4-azanylidene-3-cyano-2-oxidanylidene-pentyl] 2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanoate Openeye Name: [(3S)-3-cyano-4-imino-2-oxo-pentyl] 2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetate CAS Name: 2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)thio]acetic acid [(3S)-3-cyano-4-imino-2-oxopentyl] ester IUPAC Name: [(3S)-3-cyano-4-imino-2-oxopentyl] 2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetate Traditional Name: 2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)thio]acetic acid [(3S)-3-cyano-4-imino-2-keto-pentyl] ester Formula: C17H17N5O3S MolecularWeight: 371.41358

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Descriptors Computed from Structure

Canonical SMILES:

CC1=NN=C(N1C2=CC=CC=C2)SCC(=O)OCC(=O)C(C#N)C(=N)C

Isomeric SMILES

CC1=NN=C(N1C2=CC=CC=C2)SCC(=O)OCC(=O)[C@H](C#N)C(=N)C

InChI

InChI=1S/C17H17N5O3S/c1-11(19)14(8-18)15(23)9-25-16(24)10-26-17-21-20-12(2)22(17)13-6-4-3-5-7-13/h3-7,14,19H,9-10H2,1-2H3/t14-/m1/s1