3-[3-(4-methylphenyl)-5-(2-oxidanylideneazepan-3-yl)sulfanyl-1,2,4-triazol-4-yl]propanoic acid

Systemtic Name: 3-[3-(4-methylphenyl)-5-(2-oxidanylideneazepan-3-yl)sulfanyl-1,2,4-triazol-4-yl]propanoic acid Openeye Name: 3-[3-(2-oxoazepan-3-yl)sulfanyl-5-(p-tolyl)-1,2,4-triazol-4-yl]propanoic acid CAS Name: 3-[3-(4-methylphenyl)-5-[(2-oxo-3-azepanyl)thio]-1,2,4-triazol-4-yl]propanoic acid IUPAC Name: 3-[3-(4-methylphenyl)-5-(2-oxoazepan-3-yl)sulfanyl-1,2,4-triazol-4-yl]propanoic acid Traditional Name: 3-[3-[(2-ketoazepan-3-yl)thio]-5-(p-tolyl)-1,2,4-triazol-4-yl]propionic acid Formula: C18H22N4O3S MolecularWeight: 374.45728

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)C2=NN=C(N2CCC(=O)O)SC3CCCCNC3=O

Isomeric SMILES

CC1=CC=C(C=C1)C2=NN=C(N2CCC(=O)O)SC3CCCCNC3=O

InChI

InChI=1S/C18H22N4O3S/c1-12-5-7-13(8-6-12)16-20-21-18(22(16)11-9-15(23)24)26-14-4-2-3-10-19-17(14)25/h5-8,14H,2-4,9-11H2,1H3,(H,19,25)(H,23,24)