3-[[6-[(2-nitrophenyl)methyl]-5-oxidanidyl-1,2,4-triazin-3-yl]sulfanyl]propanoate

Systemtic Name: 3-[[6-[(2-nitrophenyl)methyl]-5-oxidanidyl-1,2,4-triazin-3-yl]sulfanyl]propanoate Openeye Name: 3-[[6-[(2-nitrophenyl)methyl]-5-oxido-1,2,4-triazin-3-yl]sulfanyl]propanoate CAS Name: 3-[[6-[(2-nitrophenyl)methyl]-5-oxido-1,2,4-triazin-3-yl]thio]propanoate IUPAC Name: 3-[[6-[(2-nitrophenyl)methyl]-5-oxido-1,2,4-triazin-3-yl]sulfanyl]propanoate Traditional Name: 3-[[6-(2-nitrobenzyl)-5-oxido-1,2,4-triazin-3-yl]thio]propionate Formula: C13H10N4O5S-2 MolecularWeight: 334.3073

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC=C(C(=C1)CC2=C(N=C(N=N2)SCCC(=O)[O-])[O-])[N+](=O)[O-]

Isomeric SMILES

C1=CC=C(C(=C1)CC2=C(N=C(N=N2)SCCC(=O)[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)/p-2