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

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

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC(=CC=C1CSC2=NC(=O)C(=NN2)CCC(=O)O)[N+](=O)[O-]

Isomeric SMILES

C1=CC(=CC=C1CSC2=NC(=O)C(=NN2)CCC(=O)O)[N+](=O)[O-]

InChI

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