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

• ChemBase ID: 234439
• Molecular Formular: C15H17F3N4S
• Molecular Mass: 342.3824896
• Monoisotopic Mass: 342.11260222
• SMILES: n1(c(nnc1S)CN1CCCCC1)c1c(C(F)(F)F)cccc1
• Canonical SMILES: Sc1nnc(n1c1ccccc1C(F)(F)F)CN1CCCCC1
• InChI: InChI=1S/C15H17F3N4S/c16-15(17,18)11-6-2-3-7-12(11)22-13(19-20-14(22)23)10-21-8-4-1-5-9-21/h2-3,6-7H,1,4-5,8-10H2,(H,20,23)
• InChIKey: UASOCGWCZBVPBB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06357840
• PubChem SID: 164290349
• PubChem CID: 2512499

CALCULATED PROPERTIES

• Acid pKa: 7.4483876
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.518996
• LogD (pH = 7.4): 2.3252957
• Log P: 2.3906357
• Molar Refractivity: 97.6911 cm^3
• Polarizability: 32.46717 Å^3
• Polar Surface Area: 33.95 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.549

Product Information

• Purity: 95%