4-[4-(difluoromethoxy)phenyl]-5-(piperidin-1-ylmethyl)-4H-1,2,4-triazole-3-thiol

• ChemBase ID: 234440
• Molecular Formular: C15H18F2N4OS
• Molecular Mass: 340.3914264
• Monoisotopic Mass: 340.11693866
• SMILES: n1(c(nnc1S)CN1CCCCC1)c1ccc(OC(F)F)cc1
• Canonical SMILES: FC(Oc1ccc(cc1)n1c(S)nnc1CN1CCCCC1)F
• InChI: InChI=1S/C15H18F2N4OS/c16-14(17)22-12-6-4-11(5-7-12)21-13(18-19-15(21)23)10-20-8-2-1-3-9-20/h4-7,14H,1-3,8-10H2,(H,19,23)
• InChIKey: HAAHJJOVKVCGPY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06357856
• PubChem SID: 164290350
• PubChem CID: 2512571

CALCULATED PROPERTIES

• Acid pKa: 7.538198
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.193126
• LogD (pH = 7.4): 2.0806694
• Log P: 2.1190748
• Molar Refractivity: 98.1895 cm^3
• Polarizability: 33.40882 Å^3
• Polar Surface Area: 43.18 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.081

Product Information

• Purity: 95%