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

• ChemBase ID: 233831
• Molecular Formular: C13H11N3OS
• Molecular Mass: 257.31094
• Monoisotopic Mass: 257.06228299
• SMILES: c1(n(c(nn1)S)c1ccccc1)c1c(occ1)C
• Canonical SMILES: Sc1nnc(n1c1ccccc1)c1ccoc1C
• InChI: InChI=1S/C13H11N3OS/c1-9-11(7-8-17-9)12-14-15-13(18)16(12)10-5-3-2-4-6-10/h2-8H,1H3,(H,15,18)
• InChIKey: UGMHSMHHRNSVFZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD01580805
• PubChem SID: 164289741
• PubChem CID: 726071

CALCULATED PROPERTIES

• Acid pKa: 7.7715664
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.3293278
• LogD (pH = 7.4): 2.182923
• Log P: 2.3316
• Molar Refractivity: 94.4704 cm^3
• Polarizability: 28.512197 Å^3
• Polar Surface Area: 43.85 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 234 - 236°C
• Hydrophobicity(logP): 3.103

Product Information

• Purity: 95%