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

Systemtic Name: [(1R)-1-cyanoethyl] 4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitro-benzoate Openeye Name: [(1R)-1-cyanoethyl] 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 [(1R)-1-cyanoethyl] ester IUPAC Name: [(1R)-1-cyanoethyl] 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 [(1R)-1-cyanoethyl] ester Formula: C13H11N5O4S MolecularWeight: 333.32254

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C13H11N5O4S/c1-8(6-14)22-12(19)9-3-4-11(10(5-9)18(20)21)23-13-16-15-7-17(13)2/h3-5,7-8H,1-2H3/t8-/m1/s1