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

Systemtic Name: phenethyl 2-[(1-methyl-1,2,3,4-tetrazol-5-yl)sulfanyl]-5-nitro-benzoate Openeye Name: phenethyl 2-(1-methyltetrazol-5-yl)sulfanyl-5-nitro-benzoate CAS Name: 2-[(1-methyl-5-tetrazolyl)thio]-5-nitrobenzoic acid phenethyl ester IUPAC Name: phenethyl 2-(1-methyltetrazol-5-yl)sulfanyl-5-nitrobenzoate Traditional Name: 2-[(1-methyltetrazol-5-yl)thio]-5-nitro-benzoic acid phenethyl ester Formula: C17H15N5O4S MolecularWeight: 385.3971

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CN1C(=NN=N1)SC2=C(C=C(C=C2)[N+](=O)[O-])C(=O)OCCC3=CC=CC=C3

Isomeric SMILES

CN1C(=NN=N1)SC2=C(C=C(C=C2)[N+](=O)[O-])C(=O)OCCC3=CC=CC=C3

InChI

InChI=1S/C17H15N5O4S/c1-21-17(18-19-20-21)27-15-8-7-13(22(24)25)11-14(15)16(23)26-10-9-12-5-3-2-4-6-12/h2-8,11H,9-10H2,1H3