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

• ChemBase ID: 73926
• Molecular Formular: C16H10BrN3OS
• Molecular Mass: 372.2391
• Monoisotopic Mass: 370.97279496
• SMILES: n1c(c2cc3cc(ccc3o2)Br)n(c2ccccc2)c(n1)S
• Canonical SMILES: Brc1ccc2c(c1)cc(o2)c1nnc(n1c1ccccc1)S
• InChI: InChI=1S/C16H10BrN3OS/c17-11-6-7-13-10(8-11)9-14(21-13)15-18-19-16(22)20(15)12-4-2-1-3-5-12/h1-9H,(H,19,22)
• InChIKey: AUHMLXNQOZCFLV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(5-bromo-1-benzofuran-2-yl)-4-phenyl-4H-1,2,4-triazole-3-thiol
• IUPAC Traditional name: 5-(5-bromo-1-benzofuran-2-yl)-4-phenyl-1,2,4-triazole-3-thiol
• Synonyms: 5-(5-Bromo-1-benzofuran-2-yl)-4-phenyl-4H-1,2,4-triazole-3-thiol

Database IDs

• MDL Number: MFCD04035651
• PubChem SID: 162038845
• PubChem CID: 40424594

CALCULATED PROPERTIES

• Acid pKa: 7.5318484
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.9637918
• LogD (pH = 7.4): 3.7365177
• Log P: 3.9677
• Molar Refractivity: 113.1487 cm^3
• Polarizability: 36.92511 Å^3
• Polar Surface Area: 43.85 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant