4-(2-methoxyphenyl)-5-(piperidin-1-yl)-4H-1,2,4-triazole-3-thiol

• ChemBase ID: 249708
• Molecular Formular: C14H18N4OS
• Molecular Mass: 290.38392
• Monoisotopic Mass: 290.12013222
• SMILES: n1(c(nnc1S)N1CCCCC1)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1n1c(S)nnc1N1CCCCC1
• InChI: InChI=1S/C14H18N4OS/c1-19-12-8-4-3-7-11(12)18-13(15-16-14(18)20)17-9-5-2-6-10-17/h3-4,7-8H,2,5-6,9-10H2,1H3,(H,16,20)
• InChIKey: WQQGHHOLZRXRTI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD07314188
• PubChem SID: 164305618
• PubChem CID: 4962615

CALCULATED PROPERTIES

• Acid pKa: 8.023691
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.5788672
• LogD (pH = 7.4): 2.4905198
• Log P: 2.5803
• Molar Refractivity: 94.2128 cm^3
• Polarizability: 31.734762 Å^3
• Polar Surface Area: 43.18 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 16 - 18°C
• Hydrophobicity(logP): 3.758

Product Information

• Purity: 95%