3-methanesulfonyl-4-methyl-4H-1,2,4-triazole

• ChemBase ID: 248563
• Molecular Formular: C4H7N3O2S
• Molecular Mass: 161.18228
• Monoisotopic Mass: 161.02589748
• SMILES: c1(S(=O)(=O)C)n(cnn1)C
• Canonical SMILES: Cn1cnnc1S(=O)(=O)C
• InChI: InChI=1S/C4H7N3O2S/c1-7-3-5-6-4(7)10(2,8)9/h3H,1-2H3
• InChIKey: LJMWUFZQDSJIKG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methanesulfonyl-4-methyl-4H-1,2,4-triazole
• IUPAC Traditional name: 3-methanesulfonyl-4-methyl-1,2,4-triazole
• Synonyms: 3-methanesulfonyl-4-methyl-4H-1,2,4-triazole

Database IDs

• MDL Number: MFCD11212370
• PubChem SID: 164304473
• PubChem CID: 22096352

CALCULATED PROPERTIES

• Acid pKa: 19.199444
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.3574461
• LogD (pH = 7.4): -1.3574413
• Log P: -1.3574413
• Molar Refractivity: 37.6026 cm^3
• Polarizability: 14.181693 Å^3
• Polar Surface Area: 64.85 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 132 - 134°C
• Hydrophobicity(logP): -1.88

Product Information

• Purity: 95%