4-[[4-methyl-5-(phenylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-3-nitro-benzoic acid

Systemtic Name: 4-[[4-methyl-5-(phenylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-3-nitro-benzoic acid Openeye Name: 4-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitro-benzoic acid CAS Name: 4-[[4-methyl-5-(phenylmethyl)-1,2,4-triazol-3-yl]thio]-3-nitrobenzoic acid IUPAC Name: 4-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzoic acid Traditional Name: 4-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)thio]-3-nitro-benzoic acid Formula: C17H14N4O4S MolecularWeight: 370.38246

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Descriptors Computed from Structure

Canonical SMILES:

CN1C(=NN=C1SC2=C(C=C(C=C2)C(=O)O)[N+](=O)[O-])CC3=CC=CC=C3

Isomeric SMILES

CN1C(=NN=C1SC2=C(C=C(C=C2)C(=O)O)[N+](=O)[O-])CC3=CC=CC=C3

InChI

InChI=1S/C17H14N4O4S/c1-20-15(9-11-5-3-2-4-6-11)18-19-17(20)26-14-8-7-12(16(22)23)10-13(14)21(24)25/h2-8,10H,9H2,1H3,(H,22,23)