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

Systemtic Name: 2-[[4-[(3-phenethyl-5-propylsulfanyl-1,2,4-triazol-4-yl)methyl]phenyl]carbamoyl]benzoic acid Openeye Name: 2-[[4-[(3-phenethyl-5-propylsulfanyl-1,2,4-triazol-4-yl)methyl]phenyl]carbamoyl]benzoic acid CAS Name: 2-[oxo-[4-[[3-phenethyl-5-(propylthio)-1,2,4-triazol-4-yl]methyl]anilino]methyl]benzoic acid IUPAC Name: 2-[[4-[(3-phenethyl-5-propylsulfanyl-1,2,4-triazol-4-yl)methyl]phenyl]carbamoyl]benzoic acid Traditional Name: 2-[[4-[[3-phenethyl-5-(propylthio)-1,2,4-triazol-4-yl]methyl]phenyl]carbamoyl]benzoic acid Formula: C28H28N4O3S MolecularWeight: 500.61192

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Descriptors Computed from Structure

Canonical SMILES:

CCCSC1=NN=C(N1CC2=CC=C(C=C2)NC(=O)C3=CC=CC=C3C(=O)O)CCC4=CC=CC=C4

Isomeric SMILES

CCCSC1=NN=C(N1CC2=CC=C(C=C2)NC(=O)C3=CC=CC=C3C(=O)O)CCC4=CC=CC=C4

InChI

InChI=1S/C28H28N4O3S/c1-2-18-36-28-31-30-25(17-14-20-8-4-3-5-9-20)32(28)19-21-12-15-22(16-13-21)29-26(33)23-10-6-7-11-24(23)27(34)35/h3-13,15-16H,2,14,17-19H2,1H3,(H,29,33)(H,34,35)