5-[[(5S)-5,6-diphenyl-2,5-dihydro-1,2,4-triazin-3-yl]sulfanylmethyl]furan-2-carboxylic acid

Systemtic Name: 5-[[(5S)-5,6-diphenyl-2,5-dihydro-1,2,4-triazin-3-yl]sulfanylmethyl]furan-2-carboxylic acid Openeye Name: 5-[[(5S)-5,6-diphenyl-2,5-dihydro-1,2,4-triazin-3-yl]sulfanylmethyl]furan-2-carboxylic acid CAS Name: 5-[[[(5S)-5,6-diphenyl-2,5-dihydro-1,2,4-triazin-3-yl]thio]methyl]-2-furancarboxylic acid IUPAC Name: 5-[[(5S)-5,6-diphenyl-2,5-dihydro-1,2,4-triazin-3-yl]sulfanylmethyl]furan-2-carboxylic acid Traditional Name: 5-[[[(5S)-5,6-diphenyl-2,5-dihydro-1,2,4-triazin-3-yl]thio]methyl]-2-furoic acid Formula: C21H17N3O3S MolecularWeight: 391.44298

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC=C(C=C1)C2C(=NNC(=N2)SCC3=CC=C(O3)C(=O)O)C4=CC=CC=C4

Isomeric SMILES

C1=CC=C(C=C1)[C@H]2C(=NNC(=N2)SCC3=CC=C(O3)C(=O)O)C4=CC=CC=C4

InChI

InChI=1S/C21H17N3O3S/c25-20(26)17-12-11-16(27-17)13-28-21-22-18(14-7-3-1-4-8-14)19(23-24-21)15-9-5-2-6-10-15/h1-12,18H,13H2,(H,22,24)(H,25,26)/t18-/m0/s1