5-bromo-3-methanesulfonyl-1H-1,2,4-triazole

• ChemBase ID: 121016
• Molecular Formular: C3H4BrN3O2S
• Molecular Mass: 226.05176
• Monoisotopic Mass: 224.92075938
• SMILES: c1(nc([nH]n1)Br)S(=O)(=O)C
• Canonical SMILES: Brc1[nH]nc(n1)S(=O)(=O)C
• InChI: InChI=1S/C3H4BrN3O2S/c1-10(8,9)3-5-2(4)6-7-3/h1H3,(H,5,6,7)
• InChIKey: SKMPKUZJIVVSEJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-3-methanesulfonyl-1H-1,2,4-triazole
• IUPAC Traditional name: 3-bromo-5-methanesulfonyl-2H-1,2,4-triazole
• Synonyms: 5-bromo-3-(methylsulfonyl)-1H-1,2,4-triazole

Database IDs

• PubChem SID: 162215369
• PubChem CID: 548564

CALCULATED PROPERTIES

• Acid pKa: 4.841925
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.5244584
• LogD (pH = 7.4): -1.3923165
• Log P: 0.17407185
• Molar Refractivity: 40.4939 cm^3
• Polarizability: 15.668352 Å^3
• Polar Surface Area: 75.71 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true