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

• ChemBase ID: 252892
• Molecular Formular: C13H18N4OS
• Molecular Mass: 278.37322
• Monoisotopic Mass: 278.12013222
• SMILES: n1(c(nnc1S)N1CC(CCC1)C)Cc1occc1
• Canonical SMILES: CC1CCCN(C1)c1nnc(n1Cc1ccco1)S
• InChI: InChI=1S/C13H18N4OS/c1-10-4-2-6-16(8-10)12-14-15-13(19)17(12)9-11-5-3-7-18-11/h3,5,7,10H,2,4,6,8-9H2,1H3,(H,15,19)
• InChIKey: ARVQLMNXLWUMIX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD08691213
• PubChem SID: 164308802
• PubChem CID: 16227490

CALCULATED PROPERTIES

• Acid pKa: 7.74933
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.6851463
• LogD (pH = 7.4): 2.5344481
• Log P: 2.68781
• Molar Refractivity: 79.1278 cm^3
• Polarizability: 29.024683 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%