4-[[4-cyclohexyl-5-(phenylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzoic acid

Systemtic Name: 4-[[4-cyclohexyl-5-(phenylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzoic acid Openeye Name: 4-[(5-benzyl-4-cyclohexyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzoic acid CAS Name: 4-[[[4-cyclohexyl-5-(phenylmethyl)-1,2,4-triazol-3-yl]thio]methyl]benzoic acid IUPAC Name: 4-[(5-benzyl-4-cyclohexyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzoic acid Traditional Name: 4-[[(5-benzyl-4-cyclohexyl-1,2,4-triazol-3-yl)thio]methyl]benzoic acid Formula: C23H25N3O2S MolecularWeight: 407.5285

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

C1CCC(CC1)N2C(=NN=C2SCC3=CC=C(C=C3)C(=O)O)CC4=CC=CC=C4

Isomeric SMILES

C1CCC(CC1)N2C(=NN=C2SCC3=CC=C(C=C3)C(=O)O)CC4=CC=CC=C4

InChI

InChI=1S/C23H25N3O2S/c27-22(28)19-13-11-18(12-14-19)16-29-23-25-24-21(15-17-7-3-1-4-8-17)26(23)20-9-5-2-6-10-20/h1,3-4,7-8,11-14,20H,2,5-6,9-10,15-16H2,(H,27,28)