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

• ChemBase ID: 232687
• Molecular Formular: C16H22N4OS
• Molecular Mass: 318.43708
• Monoisotopic Mass: 318.15143234
• SMILES: c1(n(c(nn1)S)c1ccc(cc1)OC)C(N1CCCCC1)C
• Canonical SMILES: COc1ccc(cc1)n1c(S)nnc1C(N1CCCCC1)C
• InChI: InChI=1S/C16H22N4OS/c1-12(19-10-4-3-5-11-19)15-17-18-16(22)20(15)13-6-8-14(21-2)9-7-13/h6-9,12H,3-5,10-11H2,1-2H3,(H,18,22)
• InChIKey: VRDNVZPPISQHHP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06654947
• PubChem SID: 164288597
• PubChem CID: 3944293

CALCULATED PROPERTIES

• Acid pKa: 7.9565706
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.6238078
• LogD (pH = 7.4): 1.8494688
• Log P: 1.7671818
• Molar Refractivity: 102.6745 cm^3
• Polarizability: 35.804863 Å^3
• Polar Surface Area: 43.18 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 154 - 155°C
• Hydrophobicity(logP): 1.737

Product Information

• Purity: 95%