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

• ChemBase ID: 252671
• Molecular Formular: C7H7N3OS
• Molecular Mass: 181.21498
• Monoisotopic Mass: 181.03098286
• SMILES: n1(c(nnc1)S)Cc1occc1
• Canonical SMILES: Sc1nncn1Cc1ccco1
• InChI: InChI=1S/C7H7N3OS/c12-7-9-8-5-10(7)4-6-2-1-3-11-6/h1-3,5H,4H2,(H,9,12)
• InChIKey: XYTNZNQDYXQGME-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD08444481
• PubChem SID: 164308581
• PubChem CID: 16227375

CALCULATED PROPERTIES

• Acid pKa: 7.106843
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.66984355
• LogD (pH = 7.4): 0.23914221
• Log P: 0.68017715
• Molar Refractivity: 48.6123 cm^3
• Polarizability: 17.594229 Å^3
• Polar Surface Area: 43.85 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.793

Product Information

• Purity: 95%