5-(4-methylpiperidin-1-yl)-4-(oxolan-2-ylmethyl)-4H-1,2,4-triazole-3-thiol

• ChemBase ID: 252806
• Molecular Formular: C13H22N4OS
• Molecular Mass: 282.40498
• Monoisotopic Mass: 282.15143234
• SMILES: n1(c(nnc1S)N1CCC(CC1)C)CC1OCCC1
• Canonical SMILES: CC1CCN(CC1)c1nnc(n1CC1CCCO1)S
• InChI: InChI=1S/C13H22N4OS/c1-10-4-6-16(7-5-10)12-14-15-13(19)17(12)9-11-3-2-8-18-11/h10-11H,2-9H2,1H3,(H,15,19)
• InChIKey: DIUJAUGZVPKJPV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(4-methylpiperidin-1-yl)-4-(oxolan-2-ylmethyl)-4H-1,2,4-triazole-3-thiol
• IUPAC Traditional name: 5-(4-methylpiperidin-1-yl)-4-(oxolan-2-ylmethyl)-1,2,4-triazole-3-thiol
• Synonyms: 5-(4-methylpiperidin-1-yl)-4-(tetrahydrofuran-2-ylmethyl)-4H-1,2,4-triazole-3-thiol

Database IDs

• MDL Number: MFCD08691152
• PubChem SID: 164308716
• PubChem CID: 16227436

CALCULATED PROPERTIES

• Acid pKa: 8.118808
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.2423797
• LogD (pH = 7.4): 2.1708837
• Log P: 2.2437255
• Molar Refractivity: 80.456 cm^3
• Polarizability: 29.89376 Å^3
• Polar Surface Area: 43.18 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.112

Product Information

• Purity: 95%