(2S)-2-ethanimidoyl-4-[[4-(3-methylphenyl)-5-(phenylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-3-oxidanylidene-butanenitrile

Systemtic Name: (2S)-2-ethanimidoyl-4-[[4-(3-methylphenyl)-5-(phenylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-3-oxidanylidene-butanenitrile Openeye Name: (2S)-4-[[5-benzyl-4-(m-tolyl)-1,2,4-triazol-3-yl]sulfanyl]-2-ethanimidoyl-3-oxo-butanenitrile CAS Name: (2S)-2-(1-iminoethyl)-4-[[4-(3-methylphenyl)-5-(phenylmethyl)-1,2,4-triazol-3-yl]thio]-3-oxobutanenitrile IUPAC Name: (2S)-4-[[5-benzyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-2-ethanimidoyl-3-oxobutanenitrile Traditional Name: (2S)-2-acetimidoyl-4-[[5-benzyl-4-(m-tolyl)-1,2,4-triazol-3-yl]thio]-3-keto-butyronitrile Formula: C22H21N5OS MolecularWeight: 403.50004

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=CC=C1)N2C(=NN=C2SCC(=O)C(C#N)C(=N)C)CC3=CC=CC=C3

Isomeric SMILES

CC1=CC(=CC=C1)N2C(=NN=C2SCC(=O)[C@H](C#N)C(=N)C)CC3=CC=CC=C3

InChI

InChI=1S/C22H21N5OS/c1-15-7-6-10-18(11-15)27-21(12-17-8-4-3-5-9-17)25-26-22(27)29-14-20(28)19(13-23)16(2)24/h3-11,19,24H,12,14H2,1-2H3/t19-/m1/s1