3-(2-oxidanylidene-3H-benzimidazol-1-yl)propyl 4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitro-benzoate

Systemtic Name: 3-(2-oxidanylidene-3H-benzimidazol-1-yl)propyl 4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitro-benzoate Openeye Name: 3-(2-oxo-3H-benzimidazol-1-yl)propyl 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 3-(2-oxo-3H-benzimidazol-1-yl)propyl ester IUPAC Name: 3-(2-oxo-3H-benzimidazol-1-yl)propyl 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 3-(2-keto-3H-benzimidazol-1-yl)propyl ester Formula: C20H18N6O5S MolecularWeight: 454.45912

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Descriptors Computed from Structure

Canonical SMILES:

CN1C=NN=C1SC2=C(C=C(C=C2)C(=O)OCCCN3C4=CC=CC=C4NC3=O)[N+](=O)[O-]

Isomeric SMILES

CN1C=NN=C1SC2=C(C=C(C=C2)C(=O)OCCCN3C4=CC=CC=C4NC3=O)[N+](=O)[O-]

InChI

InChI=1S/C20H18N6O5S/c1-24-12-21-23-20(24)32-17-8-7-13(11-16(17)26(29)30)18(27)31-10-4-9-25-15-6-3-2-5-14(15)22-19(25)28/h2-3,5-8,11-12H,4,9-10H2,1H3,(H,22,28)