3-[2-(azepan-1-yl)-2-oxidanylidene-ethyl]sulfanyl-4-phenethyl-1H-1,2,4-triazol-5-one

Systemtic Name: 3-[2-(azepan-1-yl)-2-oxidanylidene-ethyl]sulfanyl-4-phenethyl-1H-1,2,4-triazol-5-one Openeye Name: 3-[2-(azepan-1-yl)-2-oxo-ethyl]sulfanyl-4-phenethyl-1H-1,2,4-triazol-5-one CAS Name: 3-[[2-(1-azepanyl)-2-oxoethyl]thio]-4-phenethyl-1H-1,2,4-triazol-5-one IUPAC Name: 3-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-4-phenethyl-1H-1,2,4-triazol-5-one Traditional Name: 3-[[2-(azepan-1-yl)-2-keto-ethyl]thio]-4-phenethyl-1H-1,2,4-triazol-5-one Formula: C18H24N4O2S MolecularWeight: 360.47376

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

C1CCCN(CC1)C(=O)CSC2=NNC(=O)N2CCC3=CC=CC=C3

Isomeric SMILES

C1CCCN(CC1)C(=O)CSC2=NNC(=O)N2CCC3=CC=CC=C3

InChI

InChI=1S/C18H24N4O2S/c23-16(21-11-6-1-2-7-12-21)14-25-18-20-19-17(24)22(18)13-10-15-8-4-3-5-9-15/h3-5,8-9H,1-2,6-7,10-14H2,(H,19,24)