methyl 5-nitro-2-[(5-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]benzoate

Systemtic Name: methyl 5-nitro-2-[(5-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]benzoate Openeye Name: methyl 2-[(5-isopropyl-1H-1,2,4-triazol-3-yl)sulfanyl]-5-nitro-benzoate CAS Name: 5-nitro-2-[(5-propan-2-yl-1H-1,2,4-triazol-3-yl)thio]benzoic acid methyl ester IUPAC Name: methyl 5-nitro-2-[(5-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]benzoate Traditional Name: 2-[(5-isopropyl-1H-1,2,4-triazol-3-yl)thio]-5-nitro-benzoic acid methyl ester Formula: C13H14N4O4S MolecularWeight: 322.33966

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)C1=NC(=NN1)SC2=C(C=C(C=C2)[N+](=O)[O-])C(=O)OC

Isomeric SMILES

CC(C)C1=NC(=NN1)SC2=C(C=C(C=C2)[N+](=O)[O-])C(=O)OC

InChI

InChI=1S/C13H14N4O4S/c1-7(2)11-14-13(16-15-11)22-10-5-4-8(17(19)20)6-9(10)12(18)21-3/h4-7H,1-3H3,(H,14,15,16)