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

Systemtic Name: 3-[[6-[(2-nitrophenyl)methyl]-5-oxidanylidene-2H-1,2,4-triazin-3-yl]sulfanyl]propanoic acid Openeye Name: 3-[[6-[(2-nitrophenyl)methyl]-5-oxo-2H-1,2,4-triazin-3-yl]sulfanyl]propanoic acid CAS Name: 3-[[6-[(2-nitrophenyl)methyl]-5-oxo-2H-1,2,4-triazin-3-yl]thio]propanoic acid IUPAC Name: 3-[[6-[(2-nitrophenyl)methyl]-5-oxo-2H-1,2,4-triazin-3-yl]sulfanyl]propanoic acid Traditional Name: 3-[[5-keto-6-(2-nitrobenzyl)-2H-1,2,4-triazin-3-yl]thio]propionic acid Formula: C13H12N4O5S MolecularWeight: 336.32318

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C13H12N4O5S/c18-11(19)5-6-23-13-14-12(20)9(15-16-13)7-8-3-1-2-4-10(8)17(21)22/h1-4H,5-7H2,(H,18,19)(H,14,16,20)