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

• ChemBase ID: 233515
• Molecular Formular: C14H13N3OS
• Molecular Mass: 271.33752
• Monoisotopic Mass: 271.07793305
• SMILES: n1(c(c2c(occ2)C)nnc1S)Cc1ccccc1
• Canonical SMILES: Sc1nnc(n1Cc1ccccc1)c1ccoc1C
• InChI: InChI=1S/C14H13N3OS/c1-10-12(7-8-18-10)13-15-16-14(19)17(13)9-11-5-3-2-4-6-11/h2-8H,9H2,1H3,(H,16,19)
• InChIKey: WSHHJBDDFSNICD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-benzyl-5-(2-methylfuran-3-yl)-4H-1,2,4-triazole-3-thiol
• IUPAC Traditional name: 4-benzyl-5-(2-methylfuran-3-yl)-1,2,4-triazole-3-thiol
• Synonyms: 4-benzyl-5-(2-methyl-3-furyl)-4H-1,2,4-triazole-3-thiol

Database IDs

• MDL Number: MFCD03468143
• PubChem SID: 164289425
• PubChem CID: 843659

CALCULATED PROPERTIES

• Acid pKa: 7.7723565
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.9822476
• LogD (pH = 7.4): 2.8377657
• Log P: 2.9845076
• Molar Refractivity: 88.9861 cm^3
• Polarizability: 29.59087 Å^3
• Polar Surface Area: 43.85 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 134 - 136°C
• Hydrophobicity(logP): 2.985

Product Information

• Purity: 95%