5-(oxolan-2-yl)-4H-1,2,4-triazole-3-thiol

• ChemBase ID: 252785
• Molecular Formular: C6H9N3OS
• Molecular Mass: 171.22016
• Monoisotopic Mass: 171.04663292
• SMILES: [nH]1c(nnc1S)C1OCCC1
• Canonical SMILES: Sc1nnc([nH]1)C1CCCO1
• InChI: InChI=1S/C6H9N3OS/c11-6-7-5(8-9-6)4-2-1-3-10-4/h4H,1-3H2,(H2,7,8,9,11)
• InChIKey: LBNLLNXAUAPATH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(oxolan-2-yl)-4H-1,2,4-triazole-3-thiol
• IUPAC Traditional name: 5-(oxolan-2-yl)-4H-1,2,4-triazole-3-thiol
• Synonyms: 5-tetrahydrofuran-2-yl-4H-1,2,4-triazole-3-thiol

Database IDs

• MDL Number: MFCD08691139
• PubChem SID: 164308695
• PubChem CID: 16227422

CALCULATED PROPERTIES

• Acid pKa: 7.413271
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.23346445
• LogD (pH = 7.4): -0.123274826
• Log P: 0.23847826
• Molar Refractivity: 44.8925 cm^3
• Polarizability: 16.706284 Å^3
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.32

Product Information

• Purity: 95%