[[azepan-1-yl(methyl)amino]methylamino] 4-(5-sulfanylidene-2H-1,2,3,4-tetrazol-1-yl)benzoate

Systemtic Name: [[azepan-1-yl(methyl)amino]methylamino] 4-(5-sulfanylidene-2H-1,2,3,4-tetrazol-1-yl)benzoate Openeye Name: [[azepan-1-yl(methyl)amino]methylamino] 4-(5-thioxo-2H-tetrazol-1-yl)benzoate CAS Name: 4-(5-sulfanylidene-2H-tetrazol-1-yl)benzoic acid [[1-azepanyl(methyl)amino]methylamino] ester IUPAC Name: [[azepan-1-yl(methyl)amino]methylamino] 4-(5-sulfanylidene-2H-tetrazol-1-yl)benzoate Traditional Name: 4-(5-thioxo-2H-tetrazol-1-yl)benzoic acid [[azepan-1-yl(methyl)amino]methylamino] ester Formula: C16H23N7O2S MolecularWeight: 377.46452

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CN(CNOC(=O)C1=CC=C(C=C1)N2C(=S)N=NN2)N3CCCCCC3

Isomeric SMILES

CN(CNOC(=O)C1=CC=C(C=C1)N2C(=S)N=NN2)N3CCCCCC3

InChI

InChI=1S/C16H23N7O2S/c1-21(22-10-4-2-3-5-11-22)12-17-25-15(24)13-6-8-14(9-7-13)23-16(26)18-19-20-23/h6-9,17H,2-5,10-12H2,1H3,(H,18,20,26)