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

• ChemBase ID: 230391
• Molecular Formular: C13H11N3OS
• Molecular Mass: 257.31094
• Monoisotopic Mass: 257.06228299
• SMILES: n1(c(nnc1S)c1occc1)Cc1ccccc1
• Canonical SMILES: Sc1nnc(n1Cc1ccccc1)c1ccco1
• InChI: InChI=1S/C13H11N3OS/c18-13-15-14-12(11-7-4-8-17-11)16(13)9-10-5-2-1-3-6-10/h1-8H,9H2,(H,15,18)
• InChIKey: IIPXKZSQUBMCAG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD02995604
• PubChem SID: 164286301
• PubChem CID: 660619

CALCULATED PROPERTIES

• Acid pKa: 7.7143307
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.7023962
• LogD (pH = 7.4): 2.5410662
• Log P: 2.7049475
• Molar Refractivity: 83.7139 cm^3
• Polarizability: 27.833647 Å^3
• Polar Surface Area: 43.85 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.996

Product Information

• Purity: 95%