3-nitro-4-(1H-1,2,4-triazol-5-ylsulfanyl)benzoic acid

Systemtic Name: 3-nitro-4-(1H-1,2,4-triazol-5-ylsulfanyl)benzoic acid Openeye Name: 3-nitro-4-(1H-1,2,4-triazol-5-ylsulfanyl)benzoic acid CAS Name: 3-nitro-4-(1H-1,2,4-triazol-5-ylthio)benzoic acid IUPAC Name: 3-nitro-4-(1H-1,2,4-triazol-5-ylsulfanyl)benzoic acid Traditional Name: 3-nitro-4-(1H-1,2,4-triazol-5-ylthio)benzoic acid Formula: C9H6N4O4S MolecularWeight: 266.23334

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC(=C(C=C1C(=O)O)[N+](=O)[O-])SC2=NC=NN2

Isomeric SMILES

C1=CC(=C(C=C1C(=O)O)[N+](=O)[O-])SC2=NC=NN2

InChI

InChI=1S/C9H6N4O4S/c14-8(15)5-1-2-7(6(3-5)13(16)17)18-9-10-4-11-12-9/h1-4H,(H,14,15)(H,10,11,12)