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

• ChemBase ID: 239693
• Molecular Formular: C13H11N3O2S
• Molecular Mass: 273.31034
• Monoisotopic Mass: 273.05719761
• SMILES: n1(c(nnc1S)c1occc1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)n1c(S)nnc1c1ccco1
• InChI: InChI=1S/C13H11N3O2S/c1-17-10-6-4-9(5-7-10)16-12(14-15-13(16)19)11-3-2-8-18-11/h2-8H,1H3,(H,15,19)
• InChIKey: IUUXUQJNQPJBCJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD01408813
• PubChem SID: 164295603
• PubChem CID: 704537

CALCULATED PROPERTIES

• Acid pKa: 7.5687013
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.8250079
• LogD (pH = 7.4): 1.6119701
• Log P: 1.8286
• Molar Refractivity: 95.6614 cm^3
• Polarizability: 29.263996 Å^3
• Polar Surface Area: 53.08 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.442

Product Information

• Purity: 95%