(4-azanylidene-3-cyano-2-oxidanylidene-pentyl) 2-[[5-cyclopropyl-4-(phenylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanoate

Systemtic Name: (4-azanylidene-3-cyano-2-oxidanylidene-pentyl) 2-[[5-cyclopropyl-4-(phenylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanoate Openeye Name: (3-cyano-4-imino-2-oxo-pentyl) 2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetate CAS Name: 2-[[5-cyclopropyl-4-(phenylmethyl)-1,2,4-triazol-3-yl]thio]acetic acid (3-cyano-4-imino-2-oxopentyl) ester IUPAC Name: (3-cyano-4-imino-2-oxopentyl) 2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetate Traditional Name: 2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)thio]acetic acid (3-cyano-4-imino-2-keto-pentyl) ester Formula: C20H21N5O3S MolecularWeight: 411.47744

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Descriptors Computed from Structure

Canonical SMILES:

CC(=N)C(C#N)C(=O)COC(=O)CSC1=NN=C(N1CC2=CC=CC=C2)C3CC3

Isomeric SMILES

CC(=N)C(C#N)C(=O)COC(=O)CSC1=NN=C(N1CC2=CC=CC=C2)C3CC3

InChI

InChI=1S/C20H21N5O3S/c1-13(22)16(9-21)17(26)11-28-18(27)12-29-20-24-23-19(15-7-8-15)25(20)10-14-5-3-2-4-6-14/h2-6,15-16,22H,7-8,10-12H2,1H3