5-[(3S)-1-(4-chlorophenyl)carbonyl-2-oxidanylidene-azepan-3-yl]sulfanyl-4-phenethyl-1,2,4-triazol-3-olate

Systemtic Name: 5-[(3S)-1-(4-chlorophenyl)carbonyl-2-oxidanylidene-azepan-3-yl]sulfanyl-4-phenethyl-1,2,4-triazol-3-olate Openeye Name: 5-[(3S)-1-(4-chlorobenzoyl)-2-oxo-azepan-3-yl]sulfanyl-4-phenethyl-1,2,4-triazol-3-olate CAS Name: 5-[[(3S)-1-[(4-chlorophenyl)-oxomethyl]-2-oxo-3-azepanyl]thio]-4-phenethyl-1,2,4-triazol-3-olate IUPAC Name: 5-[(3S)-1-(4-chlorobenzoyl)-2-oxoazepan-3-yl]sulfanyl-4-phenethyl-1,2,4-triazol-3-olate Traditional Name: 5-[[(3S)-1-(4-chlorobenzoyl)-2-keto-azepan-3-yl]thio]-4-phenethyl-1,2,4-triazol-3-olate Formula: C23H22ClN4O3S- MolecularWeight: 469.96378

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Descriptors Computed from Structure

Canonical SMILES:

C1CCN(C(=O)C(C1)SC2=NN=C(N2CCC3=CC=CC=C3)[O-])C(=O)C4=CC=C(C=C4)Cl

Isomeric SMILES

C1CCN(C(=O)[C@H](C1)SC2=NN=C(N2CCC3=CC=CC=C3)[O-])C(=O)C4=CC=C(C=C4)Cl

InChI

InChI=1S/C23H23ClN4O3S/c24-18-11-9-17(10-12-18)20(29)27-14-5-4-8-19(21(27)30)32-23-26-25-22(31)28(23)15-13-16-6-2-1-3-7-16/h1-3,6-7,9-12,19H,4-5,8,13-15H2,(H,25,31)/p-1/t19-/m0/s1