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

Systemtic Name: 2-[[(5S)-5,6-diphenyl-2,5-dihydro-1,2,4-triazin-4-ium-3-yl]sulfanyl]ethanoate Openeye Name: 2-[[(5S)-5,6-diphenyl-2,5-dihydro-1,2,4-triazin-4-ium-3-yl]sulfanyl]acetate CAS Name: 2-[[(5S)-5,6-diphenyl-2,5-dihydro-1,2,4-triazin-4-ium-3-yl]thio]acetate IUPAC Name: 2-[[(5S)-5,6-diphenyl-2,5-dihydro-1,2,4-triazin-4-ium-3-yl]sulfanyl]acetate Traditional Name: 2-[[(5S)-5,6-diphenyl-2,5-dihydro-1,2,4-triazin-4-ium-3-yl]thio]acetate Formula: C17H15N3O2S MolecularWeight: 325.3849

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C17H15N3O2S/c21-14(22)11-23-17-18-15(12-7-3-1-4-8-12)16(19-20-17)13-9-5-2-6-10-13/h1-10,15H,11H2,(H,18,20)(H,21,22)/t15-/m0/s1