2-[[4-phenyl-5-(4-phenylmethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]hexanoic acid

Systemtic Name: 2-[[4-phenyl-5-(4-phenylmethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]hexanoic acid Openeye Name: 2-[[5-(4-benzyloxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]hexanoic acid CAS Name: 2-[[4-phenyl-5-(4-phenylmethoxyphenyl)-1,2,4-triazol-3-yl]thio]hexanoic acid IUPAC Name: 2-[[4-phenyl-5-(4-phenylmethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]hexanoic acid Traditional Name: 2-[[5-(4-benzoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]thio]hexanoic acid Formula: C27H27N3O3S MolecularWeight: 473.58658

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCCCC(C(=O)O)SC1=NN=C(N1C2=CC=CC=C2)C3=CC=C(C=C3)OCC4=CC=CC=C4

Isomeric SMILES

CCCCC(C(=O)O)SC1=NN=C(N1C2=CC=CC=C2)C3=CC=C(C=C3)OCC4=CC=CC=C4

InChI

InChI=1S/C27H27N3O3S/c1-2-3-14-24(26(31)32)34-27-29-28-25(30(27)22-12-8-5-9-13-22)21-15-17-23(18-16-21)33-19-20-10-6-4-7-11-20/h4-13,15-18,24H,2-3,14,19H2,1H3,(H,31,32)