2-{[5-(4-tert-butylphenyl)-4-(4-chlorophenyl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetic acid

• ChemBase ID: 239902
• Molecular Formular: C20H20ClN3O2S
• Molecular Mass: 401.9097
• Monoisotopic Mass: 401.09647558
• SMILES: n1(c(nnc1SCC(=O)O)c1ccc(C(C)(C)C)cc1)c1ccc(cc1)Cl
• Canonical SMILES: OC(=O)CSc1nnc(n1c1ccc(cc1)Cl)c1ccc(cc1)C(C)(C)C
• InChI: InChI=1S/C20H20ClN3O2S/c1-20(2,3)14-6-4-13(5-7-14)18-22-23-19(27-12-17(25)26)24(18)16-10-8-15(21)9-11-16/h4-11H,12H2,1-3H3,(H,25,26)
• InChIKey: DCTILTYGXQNNSG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[5-(4-tert-butylphenyl)-4-(4-chlorophenyl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetic acid
• IUPAC Traditional name: {[5-(4-tert-butylphenyl)-4-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl}acetic acid
• Synonyms: 2-{[5-(4-tert-butylphenyl)-4-(4-chlorophenyl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetic acid

Database IDs

• MDL Number: MFCD07364360
• PubChem SID: 164295812
• PubChem CID: 16637157

CALCULATED PROPERTIES

• Acid pKa: 3.9679675
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.5236373
• LogD (pH = 7.4): 1.827564
• Log P: 5.0664
• Molar Refractivity: 131.2593 cm^3
• Polarizability: 43.20473 Å^3
• Polar Surface Area: 68.01 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Hydrophobicity(logP): 5.657

Product Information

• Purity: 95%