4-(4-fluorophenyl)-5-(piperidin-1-ylmethyl)-4H-1,2,4-triazole-3-thiol

• ChemBase ID: 234349
• Molecular Formular: C14H17FN4S
• Molecular Mass: 292.3749832
• Monoisotopic Mass: 292.11579578
• SMILES: n1(c(nnc1S)CN1CCCCC1)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)n1c(nnc1S)CN1CCCCC1
• InChI: InChI=1S/C14H17FN4S/c15-11-4-6-12(7-5-11)19-13(16-17-14(19)20)10-18-8-2-1-3-9-18/h4-7H,1-3,8-10H2,(H,17,20)
• InChIKey: NFXFDSQYCZBVPR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-fluorophenyl)-5-(piperidin-1-ylmethyl)-4H-1,2,4-triazole-3-thiol
• IUPAC Traditional name: 4-(4-fluorophenyl)-5-(piperidin-1-ylmethyl)-1,2,4-triazole-3-thiol
• Synonyms: 4-(4-fluorophenyl)-5-(piperidin-1-ylmethyl)-4H-1,2,4-triazole-3-thiol

Database IDs

• MDL Number: MFCD06357394
• PubChem SID: 164290259
• PubChem CID: 4994563

CALCULATED PROPERTIES

• Acid pKa: 7.64887
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.7684808
• LogD (pH = 7.4): 1.6762621
• Log P: 1.6969471
• Molar Refractivity: 91.9338 cm^3
• Polarizability: 31.098448 Å^3
• Polar Surface Area: 33.95 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.803

Product Information

• Purity: 95%