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

Systemtic Name: 2-[[4-[(3-butyl-5-phenethylsulfanyl-1,2,4-triazol-4-yl)methyl]phenyl]carbamoyl]benzoic acid Openeye Name: 2-[[4-[(3-butyl-5-phenethylsulfanyl-1,2,4-triazol-4-yl)methyl]phenyl]carbamoyl]benzoic acid CAS Name: 2-[[4-[[3-butyl-5-(phenethylthio)-1,2,4-triazol-4-yl]methyl]anilino]-oxomethyl]benzoic acid IUPAC Name: 2-[[4-[(3-butyl-5-phenethylsulfanyl-1,2,4-triazol-4-yl)methyl]phenyl]carbamoyl]benzoic acid Traditional Name: 2-[[4-[[3-butyl-5-(phenethylthio)-1,2,4-triazol-4-yl]methyl]phenyl]carbamoyl]benzoic acid Formula: C29H30N4O3S MolecularWeight: 514.6385

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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)SCCC4=CC=CC=C4

Isomeric SMILES

CCCCC1=NN=C(N1CC2=CC=C(C=C2)NC(=O)C3=CC=CC=C3C(=O)O)SCCC4=CC=CC=C4

InChI

InChI=1S/C29H30N4O3S/c1-2-3-13-26-31-32-29(37-19-18-21-9-5-4-6-10-21)33(26)20-22-14-16-23(17-15-22)30-27(34)24-11-7-8-12-25(24)28(35)36/h4-12,14-17H,2-3,13,18-20H2,1H3,(H,30,34)(H,35,36)