4-[[4-(3-methoxypropyl)-5-oxidanylidene-1H-1,2,4-triazol-3-yl]sulfanyl]-3-nitro-benzoic acid

Systemtic Name: 4-[[4-(3-methoxypropyl)-5-oxidanylidene-1H-1,2,4-triazol-3-yl]sulfanyl]-3-nitro-benzoic acid Openeye Name: 4-[[4-(3-methoxypropyl)-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]-3-nitro-benzoic acid CAS Name: 4-[[4-(3-methoxypropyl)-5-oxo-1H-1,2,4-triazol-3-yl]thio]-3-nitrobenzoic acid IUPAC Name: 4-[[4-(3-methoxypropyl)-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]-3-nitrobenzoic acid Traditional Name: 4-[[5-keto-4-(3-methoxypropyl)-1H-1,2,4-triazol-3-yl]thio]-3-nitro-benzoic acid Formula: C13H14N4O6S MolecularWeight: 354.33846

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Descriptors Computed from Structure

Canonical SMILES:

COCCCN1C(=O)NN=C1SC2=C(C=C(C=C2)C(=O)O)[N+](=O)[O-]

Isomeric SMILES

COCCCN1C(=O)NN=C1SC2=C(C=C(C=C2)C(=O)O)[N+](=O)[O-]

InChI

InChI=1S/C13H14N4O6S/c1-23-6-2-5-16-12(20)14-15-13(16)24-10-4-3-8(11(18)19)7-9(10)17(21)22/h3-4,7H,2,5-6H2,1H3,(H,14,20)(H,18,19)