3-[[(5S)-5,6-diphenyl-2,5-dihydro-1,2,4-triazin-4-ium-3-yl]sulfanyl]propanoate

Systemtic Name: 3-[[(5S)-5,6-diphenyl-2,5-dihydro-1,2,4-triazin-4-ium-3-yl]sulfanyl]propanoate Openeye Name: 3-[[(5S)-5,6-diphenyl-2,5-dihydro-1,2,4-triazin-4-ium-3-yl]sulfanyl]propanoate CAS Name: 3-[[(5S)-5,6-diphenyl-2,5-dihydro-1,2,4-triazin-4-ium-3-yl]thio]propanoate IUPAC Name: 3-[[(5S)-5,6-diphenyl-2,5-dihydro-1,2,4-triazin-4-ium-3-yl]sulfanyl]propanoate Traditional Name: 3-[[(5S)-5,6-diphenyl-2,5-dihydro-1,2,4-triazin-4-ium-3-yl]thio]propionate Formula: C18H17N3O2S MolecularWeight: 339.41148

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC=C(C=C1)C2C(=NNC(=[NH+]2)SCCC(=O)[O-])C3=CC=CC=C3

Isomeric SMILES

C1=CC=C(C=C1)[C@H]2C(=NNC(=[NH+]2)SCCC(=O)[O-])C3=CC=CC=C3

InChI

InChI=1S/C18H17N3O2S/c22-15(23)11-12-24-18-19-16(13-7-3-1-4-8-13)17(20-21-18)14-9-5-2-6-10-14/h1-10,16H,11-12H2,(H,19,21)(H,22,23)/t16-/m0/s1