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

Systemtic Name: 4-octyl-1-phenyl-1,2,4-triazol-4-ium-3-thiolate Openeye Name: 4-octyl-1-phenyl-1,2,4-triazol-4-ium-3-thiolate CAS Name: 4-octyl-1-phenyl-1,2,4-triazol-4-ium-3-thiolate IUPAC Name: 4-octyl-1-phenyl-1,2,4-triazol-4-ium-3-thiolate Traditional Name: 4-octyl-1-phenyl-1,2,4-triazol-4-ium-3-thiolate Formula: C16H23N3S MolecularWeight: 289.43892

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C16H23N3S/c1-2-3-4-5-6-10-13-18-14-19(17-16(18)20)15-11-8-7-9-12-15/h7-9,11-12,14H,2-6,10,13H2,1H3