5-(5-bromofuran-2-yl)-4-methyl-4H-1,2,4-triazole-3-thiol

• ChemBase ID: 27780
• Molecular Formular: C7H6BrN3OS
• Molecular Mass: 260.11104
• Monoisotopic Mass: 258.94149483
• SMILES: c1(n(c(nn1)S)C)c1oc(cc1)Br
• Canonical SMILES: Brc1ccc(o1)c1nnc(n1C)S
• InChI: InChI=1S/C7H6BrN3OS/c1-11-6(9-10-7(11)13)4-2-3-5(8)12-4/h2-3H,1H3,(H,10,13)
• InChIKey: PETGUNMIFOCGMU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03423465
• PubChem SID: 160991087
• PubChem CID: 25219018

CALCULATED PROPERTIES

• Acid pKa: 6.9198503
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.4339825
• LogD (pH = 7.4): 0.89182884
• Log P: 1.4495823
• Molar Refractivity: 66.5061 cm^3
• Polarizability: 21.24541 Å^3
• Polar Surface Area: 43.85 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false