4-{2-[4-(4-fluorophenyl)-5-sulfanyl-4H-1,2,4-triazol-3-yl]ethyl}phenol

• ChemBase ID: 101000
• Molecular Formular: C16H14FN3OS
• Molecular Mass: 315.3652632
• Monoisotopic Mass: 315.0841613
• SMILES: n1(c(nnc1CCc1ccc(cc1)O)S)c1ccc(cc1)F
• Canonical SMILES: Oc1ccc(cc1)CCc1nnc(n1c1ccc(cc1)F)S
• InChI: InChI=1S/C16H14FN3OS/c17-12-4-6-13(7-5-12)20-15(18-19-16(20)22)10-3-11-1-8-14(21)9-2-11/h1-2,4-9,21H,3,10H2,(H,19,22)
• InChIKey: CAQNCYJKSKYPSA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{2-[4-(4-fluorophenyl)-5-sulfanyl-4H-1,2,4-triazol-3-yl]ethyl}phenol
• IUPAC Traditional name: 4-{2-[4-(4-fluorophenyl)-5-sulfanyl-1,2,4-triazol-3-yl]ethyl}phenol
• Synonyms: 4-{2-[4-(4-fluorophenyl)-5-mercapto-4H-1,2,4-triazol-3-yl]ethyl}phenol

Database IDs

• CAS Number: 217487-47-3
• MDL Number: MFCD00115623
• PubChem SID: 162086791
• PubChem CID: 2796666

CALCULATED PROPERTIES

• Acid pKa: 7.5112796
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.3124895
• LogD (pH = 7.4): 3.0768993
• Log P: 3.3168
• Molar Refractivity: 97.6666 cm^3
• Polarizability: 32.97956 Å^3
• Polar Surface Area: 50.94 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%