(2S)-1-(4-phenylpiperazin-1-ium-1-yl)-3-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]propan-2-ol

Systemtic Name: (2S)-1-(4-phenylpiperazin-1-ium-1-yl)-3-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]propan-2-ol Openeye Name: (2S)-1-(4-phenylpiperazin-1-ium-1-yl)-3-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]propan-2-ol CAS Name: (2S)-1-(4-phenyl-1-piperazin-1-iumyl)-3-[(5-phenyl-1H-1,2,4-triazol-3-yl)thio]-2-propanol IUPAC Name: (2S)-1-(4-phenylpiperazin-1-ium-1-yl)-3-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]propan-2-ol Traditional Name: (2S)-1-(4-phenylpiperazin-1-ium-1-yl)-3-[(5-phenyl-1H-1,2,4-triazol-3-yl)thio]propan-2-ol Formula: C21H26N5OS+ MolecularWeight: 396.52904

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Descriptors Computed from Structure

Canonical SMILES:

C1CN(CC[NH+]1CC(CSC2=NNC(=N2)C3=CC=CC=C3)O)C4=CC=CC=C4

Isomeric SMILES

C1CN(CC[NH+]1C[C@@H](CSC2=NNC(=N2)C3=CC=CC=C3)O)C4=CC=CC=C4

InChI

InChI=1S/C21H25N5OS/c27-19(15-25-11-13-26(14-12-25)18-9-5-2-6-10-18)16-28-21-22-20(23-24-21)17-7-3-1-4-8-17/h1-10,19,27H,11-16H2,(H,22,23,24)/p+1/t19-/m0/s1