1-(azepan-1-yl)-2-[(2-phenyl-1H-1,2,4-triazol-2-ium-3-yl)sulfanyl]ethanone

Systemtic Name: 1-(azepan-1-yl)-2-[(2-phenyl-1H-1,2,4-triazol-2-ium-3-yl)sulfanyl]ethanone Openeye Name: 1-(azepan-1-yl)-2-[(2-phenyl-1H-1,2,4-triazol-2-ium-3-yl)sulfanyl]ethanone CAS Name: 1-(1-azepanyl)-2-[(2-phenyl-1H-1,2,4-triazol-2-ium-3-yl)thio]ethanone IUPAC Name: 1-(azepan-1-yl)-2-[(2-phenyl-1H-1,2,4-triazol-2-ium-3-yl)sulfanyl]ethanone Traditional Name: 1-(azepan-1-yl)-2-[(2-phenyl-1H-1,2,4-triazol-2-ium-3-yl)thio]ethanone Formula: C16H21N4OS+ MolecularWeight: 317.42914

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Descriptors Computed from Structure

Canonical SMILES:

C1CCCN(CC1)C(=O)CSC2=[N+](NC=N2)C3=CC=CC=C3

Isomeric SMILES

C1CCCN(CC1)C(=O)CSC2=[N+](NC=N2)C3=CC=CC=C3

InChI

InChI=1S/C16H20N4OS/c21-15(19-10-6-1-2-7-11-19)12-22-16-17-13-18-20(16)14-8-4-3-5-9-14/h3-5,8-9,13H,1-2,6-7,10-12H2/p+1