2-[[5-oxidanylidene-6-(3-oxidanylidene-3-propan-2-yloxy-propyl)-2H-1,2,4-triazin-3-yl]sulfanylmethyl]benzoic acid

Systemtic Name: 2-[[5-oxidanylidene-6-(3-oxidanylidene-3-propan-2-yloxy-propyl)-2H-1,2,4-triazin-3-yl]sulfanylmethyl]benzoic acid Openeye Name: 2-[[6-(3-isopropoxy-3-oxo-propyl)-5-oxo-2H-1,2,4-triazin-3-yl]sulfanylmethyl]benzoic acid CAS Name: 2-[[[5-oxo-6-(3-oxo-3-propan-2-yloxypropyl)-2H-1,2,4-triazin-3-yl]thio]methyl]benzoic acid IUPAC Name: 2-[[5-oxo-6-(3-oxo-3-propan-2-yloxypropyl)-2H-1,2,4-triazin-3-yl]sulfanylmethyl]benzoic acid Traditional Name: 2-[[[6-(3-isopropoxy-3-keto-propyl)-5-keto-2H-1,2,4-triazin-3-yl]thio]methyl]benzoic acid Formula: C17H19N3O5S MolecularWeight: 377.41486

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)OC(=O)CCC1=NNC(=NC1=O)SCC2=CC=CC=C2C(=O)O

Isomeric SMILES

CC(C)OC(=O)CCC1=NNC(=NC1=O)SCC2=CC=CC=C2C(=O)O

InChI

InChI=1S/C17H19N3O5S/c1-10(2)25-14(21)8-7-13-15(22)18-17(20-19-13)26-9-11-5-3-4-6-12(11)16(23)24/h3-6,10H,7-9H2,1-2H3,(H,23,24)(H,18,20,22)