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

• ChemBase ID: 239691
• Molecular Formular: C13H11N3OS
• Molecular Mass: 257.31094
• Monoisotopic Mass: 257.06228299
• SMILES: n1(c(nnc1S)c1occc1)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)n1c(S)nnc1c1ccco1
• InChI: InChI=1S/C13H11N3OS/c1-9-4-6-10(7-5-9)16-12(14-15-13(16)18)11-3-2-8-17-11/h2-8H,1H3,(H,15,18)
• InChIKey: LNAPTKKFFQVWLE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD02228931
• PubChem SID: 164295601
• PubChem CID: 704098

CALCULATED PROPERTIES

• Acid pKa: 7.7778773
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.5462756
• LogD (pH = 7.4): 2.4016223
• Log P: 2.5485
• Molar Refractivity: 94.2394 cm^3
• Polarizability: 28.517563 Å^3
• Polar Surface Area: 43.85 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.963

Product Information

• Purity: 95%