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

Systemtic Name: (2,5-dimethylphenyl)methyl 4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitro-benzoate Openeye Name: (2,5-dimethylphenyl)methyl 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 (2,5-dimethylphenyl)methyl ester IUPAC Name: (2,5-dimethylphenyl)methyl 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 (2,5-dimethylbenzyl) ester Formula: C19H18N4O4S MolecularWeight: 398.43562

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=C(C=C1)C)COC(=O)C2=CC(=C(C=C2)SC3=NN=CN3C)[N+](=O)[O-]

Isomeric SMILES

CC1=CC(=C(C=C1)C)COC(=O)C2=CC(=C(C=C2)SC3=NN=CN3C)[N+](=O)[O-]

InChI

InChI=1S/C19H18N4O4S/c1-12-4-5-13(2)15(8-12)10-27-18(24)14-6-7-17(16(9-14)23(25)26)28-19-21-20-11-22(19)3/h4-9,11H,10H2,1-3H3