2-[[4-[(3-butyl-5-phenacylsulfanyl-1,2,4-triazol-4-yl)methyl]phenyl]carbamoyl]benzoic acid

Systemtic Name: 2-[[4-[(3-butyl-5-phenacylsulfanyl-1,2,4-triazol-4-yl)methyl]phenyl]carbamoyl]benzoic acid Openeye Name: 2-[[4-[(3-butyl-5-phenacylsulfanyl-1,2,4-triazol-4-yl)methyl]phenyl]carbamoyl]benzoic acid CAS Name: 2-[[4-[[3-butyl-5-(phenacylthio)-1,2,4-triazol-4-yl]methyl]anilino]-oxomethyl]benzoic acid IUPAC Name: 2-[[4-[(3-butyl-5-phenacylsulfanyl-1,2,4-triazol-4-yl)methyl]phenyl]carbamoyl]benzoic acid Traditional Name: 2-[[4-[[3-butyl-5-(phenacylthio)-1,2,4-triazol-4-yl]methyl]phenyl]carbamoyl]benzoic acid Formula: C29H28N4O4S MolecularWeight: 528.62202

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Descriptors Computed from Structure

Canonical SMILES:

CCCCC1=NN=C(N1CC2=CC=C(C=C2)NC(=O)C3=CC=CC=C3C(=O)O)SCC(=O)C4=CC=CC=C4

Isomeric SMILES

CCCCC1=NN=C(N1CC2=CC=C(C=C2)NC(=O)C3=CC=CC=C3C(=O)O)SCC(=O)C4=CC=CC=C4

InChI

InChI=1S/C29H28N4O4S/c1-2-3-13-26-31-32-29(38-19-25(34)21-9-5-4-6-10-21)33(26)18-20-14-16-22(17-15-20)30-27(35)23-11-7-8-12-24(23)28(36)37/h4-12,14-17H,2-3,13,18-19H2,1H3,(H,30,35)(H,36,37)