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

• ChemBase ID: 252784
• Molecular Formular: C12H16N4OS
• Molecular Mass: 264.34664
• Monoisotopic Mass: 264.10448215
• SMILES: n1(c(nnc1S)N1CCCCC1)Cc1occc1
• Canonical SMILES: Sc1nnc(n1Cc1ccco1)N1CCCCC1
• InChI: InChI=1S/C12H16N4OS/c18-12-14-13-11(15-6-2-1-3-7-15)16(12)9-10-5-4-8-17-10/h4-5,8H,1-3,6-7,9H2,(H,14,18)
• InChIKey: QLDJUHMVHDCHKE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD08691138
• PubChem SID: 164308694
• PubChem CID: 16227421

CALCULATED PROPERTIES

• Acid pKa: 7.683803
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.319792
• LogD (pH = 7.4): 2.1493108
• Log P: 2.322837
• Molar Refractivity: 74.6562 cm^3
• Polarizability: 27.189634 Å^3
• Polar Surface Area: 47.09 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.565

Product Information

• Purity: 95%