(1-butyl-1,2,3,4-tetrazol-5-yl)methyl 4-methylsulfanyl-3-nitro-benzoate

Systemtic Name: (1-butyl-1,2,3,4-tetrazol-5-yl)methyl 4-methylsulfanyl-3-nitro-benzoate Openeye Name: (1-butyltetrazol-5-yl)methyl 4-methylsulfanyl-3-nitro-benzoate CAS Name: 4-(methylthio)-3-nitrobenzoic acid (1-butyl-5-tetrazolyl)methyl ester IUPAC Name: (1-butyltetrazol-5-yl)methyl 4-methylsulfanyl-3-nitrobenzoate Traditional Name: 4-(methylthio)-3-nitro-benzoic acid (1-butyltetrazol-5-yl)methyl ester Formula: C14H17N5O4S MolecularWeight: 351.38088

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Descriptors Computed from Structure

Canonical SMILES:

CCCCN1C(=NN=N1)COC(=O)C2=CC(=C(C=C2)SC)[N+](=O)[O-]

Isomeric SMILES

CCCCN1C(=NN=N1)COC(=O)C2=CC(=C(C=C2)SC)[N+](=O)[O-]

InChI

InChI=1S/C14H17N5O4S/c1-3-4-7-18-13(15-16-17-18)9-23-14(20)10-5-6-12(24-2)11(8-10)19(21)22/h5-6,8H,3-4,7,9H2,1-2H3