3-(3-azaniumylpropylsulfanyl)-6-[(2-nitrophenyl)methyl]-1,2,4-triazin-5-olate

Systemtic Name: 3-(3-azaniumylpropylsulfanyl)-6-[(2-nitrophenyl)methyl]-1,2,4-triazin-5-olate Openeye Name: 3-(3-azaniumylpropylsulfanyl)-6-[(2-nitrophenyl)methyl]-1,2,4-triazin-5-olate CAS Name: 3-(3-ammoniopropylthio)-6-[(2-nitrophenyl)methyl]-1,2,4-triazin-5-olate IUPAC Name: 3-(3-azaniumylpropylsulfanyl)-6-[(2-nitrophenyl)methyl]-1,2,4-triazin-5-olate Traditional Name: 3-(3-ammoniopropylthio)-6-(2-nitrobenzyl)-1,2,4-triazin-5-olate Formula: C13H15N5O3S MolecularWeight: 321.3549

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC=C(C(=C1)CC2=C(N=C(N=N2)SCCC[NH3+])[O-])[N+](=O)[O-]

Isomeric SMILES

C1=CC=C(C(=C1)CC2=C(N=C(N=N2)SCCC[NH3+])[O-])[N+](=O)[O-]

InChI

InChI=1S/C13H15N5O3S/c14-6-3-7-22-13-15-12(19)10(16-17-13)8-9-4-1-2-5-11(9)18(20)21/h1-2,4-5H,3,6-8,14H2,(H,15,17,19)