2-[(5-tert-butyl-1H-1,2,4-triazol-3-yl)sulfanyl]-3-(4-methylphenyl)propanenitrile

Systemtic Name: 2-[(5-tert-butyl-1H-1,2,4-triazol-3-yl)sulfanyl]-3-(4-methylphenyl)propanenitrile Openeye Name: 2-[(5-tert-butyl-1H-1,2,4-triazol-3-yl)sulfanyl]-3-(p-tolyl)propanenitrile CAS Name: 2-[(5-tert-butyl-1H-1,2,4-triazol-3-yl)thio]-3-(4-methylphenyl)propanenitrile IUPAC Name: 2-[(5-tert-butyl-1H-1,2,4-triazol-3-yl)sulfanyl]-3-(4-methylphenyl)propanenitrile Traditional Name: 2-[(5-tert-butyl-1H-1,2,4-triazol-3-yl)thio]-3-(p-tolyl)propionitrile Formula: C16H20N4S MolecularWeight: 300.4218

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)CC(C#N)SC2=NNC(=N2)C(C)(C)C

Isomeric SMILES

CC1=CC=C(C=C1)CC(C#N)SC2=NNC(=N2)C(C)(C)C

InChI

InChI=1S/C16H20N4S/c1-11-5-7-12(8-6-11)9-13(10-17)21-15-18-14(19-20-15)16(2,3)4/h5-8,13H,9H2,1-4H3,(H,18,19,20)