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

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

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC(C)OC(=O)C1=CC(=C(C=C1)SC2=NN=CN2C)[N+](=O)[O-]

Isomeric SMILES

CC(C)OC(=O)C1=CC(=C(C=C1)SC2=NN=CN2C)[N+](=O)[O-]

InChI

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