2-[[6-[(2-nitrophenyl)methyl]-5-oxidanylidene-2H-1,2,4-triazin-3-yl]sulfanylmethyl]benzoic acid

Systemtic Name: 2-[[6-[(2-nitrophenyl)methyl]-5-oxidanylidene-2H-1,2,4-triazin-3-yl]sulfanylmethyl]benzoic acid Openeye Name: 2-[[6-[(2-nitrophenyl)methyl]-5-oxo-2H-1,2,4-triazin-3-yl]sulfanylmethyl]benzoic acid CAS Name: 2-[[[6-[(2-nitrophenyl)methyl]-5-oxo-2H-1,2,4-triazin-3-yl]thio]methyl]benzoic acid IUPAC Name: 2-[[6-[(2-nitrophenyl)methyl]-5-oxo-2H-1,2,4-triazin-3-yl]sulfanylmethyl]benzoic acid Traditional Name: 2-[[[5-keto-6-(2-nitrobenzyl)-2H-1,2,4-triazin-3-yl]thio]methyl]benzoic acid Formula: C18H14N4O5S MolecularWeight: 398.39256

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC=C(C(=C1)CC2=NNC(=NC2=O)SCC3=CC=CC=C3C(=O)O)[N+](=O)[O-]

Isomeric SMILES

C1=CC=C(C(=C1)CC2=NNC(=NC2=O)SCC3=CC=CC=C3C(=O)O)[N+](=O)[O-]

InChI

InChI=1S/C18H14N4O5S/c23-16-14(9-11-5-2-4-8-15(11)22(26)27)20-21-18(19-16)28-10-12-6-1-3-7-13(12)17(24)25/h1-8H,9-10H2,(H,24,25)(H,19,21,23)