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

• ChemBase ID: 252844
• Molecular Formular: C14H20N4OS
• Molecular Mass: 292.3998
• Monoisotopic Mass: 292.13578228
• SMILES: n1(c(nnc1S)N1CC(CC(C1)C)C)Cc1occc1
• Canonical SMILES: CC1CC(C)CN(C1)c1nnc(n1Cc1ccco1)S
• InChI: InChI=1S/C14H20N4OS/c1-10-6-11(2)8-17(7-10)13-15-16-14(20)18(13)9-12-4-3-5-19-12/h3-5,10-11H,6-9H2,1-2H3,(H,16,20)
• InChIKey: AGVBDWZDDHQLBZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD08691178
• PubChem SID: 164308754
• PubChem CID: 16227458

CALCULATED PROPERTIES

• Log P: 3.0527828
• Molar Refractivity: 83.5994 cm^3
• Polarizability: 30.86096 Å^3
• Polar Surface Area: 47.09 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 7.808368
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.0504174
• LogD (pH = 7.4): 2.9159162

PROPERTIES

Physical Property

• Melting Point: 119 - 121°C
• Hydrophobicity(logP): 1.603

Product Information

• Purity: 95%