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

• ChemBase ID: 252811
• Molecular Formular: C13H18N4OS
• Molecular Mass: 278.37322
• Monoisotopic Mass: 278.12013222
• SMILES: n1(c(nnc1S)N1CCC(CC1)C)Cc1occc1
• Canonical SMILES: CC1CCN(CC1)c1nnc(n1Cc1ccco1)S
• InChI: InChI=1S/C13H18N4OS/c1-10-4-6-16(7-5-10)12-14-15-13(19)17(12)9-11-3-2-8-18-11/h2-3,8,10H,4-7,9H2,1H3,(H,15,19)
• InChIKey: GWSRIUVCUBNOLV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD08691157
• PubChem SID: 164308721
• PubChem CID: 16227441

CALCULATED PROPERTIES

• Acid pKa: 7.7494316
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.6071923
• LogD (pH = 7.4): 2.4565241
• Log P: 2.6098561
• Molar Refractivity: 79.2048 cm^3
• Polarizability: 29.024685 Å^3
• Polar Surface Area: 47.09 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.084

Product Information

• Purity: 95%