4-(1-{bicyclo[2.2.1]heptan-2-yl}ethyl)-5-(furan-2-yl)-4H-1,2,4-triazole-3-thiol

• ChemBase ID: 231850
• Molecular Formular: C15H19N3OS
• Molecular Mass: 289.39586
• Monoisotopic Mass: 289.12488324
• SMILES: n1(c(nnc1S)c1occc1)C(C1C2CC(C1)CC2)C
• Canonical SMILES: Sc1nnc(n1C(C1CC2CC1CC2)C)c1ccco1
• InChI: InChI=1S/C15H19N3OS/c1-9(12-8-10-4-5-11(12)7-10)18-14(16-17-15(18)20)13-3-2-6-19-13/h2-3,6,9-12H,4-5,7-8H2,1H3,(H,17,20)
• InChIKey: BMFYLIVNFBIFOS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1-{bicyclo[2.2.1]heptan-2-yl}ethyl)-5-(furan-2-yl)-4H-1,2,4-triazole-3-thiol
• IUPAC Traditional name: 4-(1-{bicyclo[2.2.1]heptan-2-yl}ethyl)-5-(furan-2-yl)-1,2,4-triazole-3-thiol
• Synonyms: 4-(1-Bicyclo[2.2.1]hept-2-yl-ethyl)-5-furan-2-yl-4H-[1,2,4]triazole-3-thiol

Database IDs

• MDL Number: MFCD08273533
• PubChem SID: 164287760
• PubChem CID: 3745727

CALCULATED PROPERTIES

• Acid pKa: 7.8463745
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.17519
• LogD (pH = 7.4): 3.0500288
• Log P: 3.177076
• Molar Refractivity: 91.9591 cm^3
• Polarizability: 31.515575 Å^3
• Polar Surface Area: 43.85 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.942

Product Information

• Purity: 95%