5-methyl-4-octyl-1-phenyl-1,2,4-triazol-4-ium-3-thiolate

Systemtic Name: 5-methyl-4-octyl-1-phenyl-1,2,4-triazol-4-ium-3-thiolate Openeye Name: 5-methyl-4-octyl-1-phenyl-1,2,4-triazol-4-ium-3-thiolate CAS Name: 5-methyl-4-octyl-1-phenyl-1,2,4-triazol-4-ium-3-thiolate IUPAC Name: 5-methyl-4-octyl-1-phenyl-1,2,4-triazol-4-ium-3-thiolate Traditional Name: 5-methyl-4-octyl-1-phenyl-1,2,4-triazol-4-ium-3-thiolate Formula: C17H25N3S MolecularWeight: 303.4655

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCC[N+]1=C(N(N=C1[S-])C2=CC=CC=C2)C

Isomeric SMILES

CCCCCCCC[N+]1=C(N(N=C1[S-])C2=CC=CC=C2)C

InChI

InChI=1S/C17H25N3S/c1-3-4-5-6-7-11-14-19-15(2)20(18-17(19)21)16-12-9-8-10-13-16/h8-10,12-13H,3-7,11,14H2,1-2H3