2-(4-carbamoyl-1H-1,2,3-triazol-1-yl)ethyl methanesulfonate

• ChemBase ID: 281313
• Molecular Formular: C6H10N4O4S
• Molecular Mass: 234.233
• Monoisotopic Mass: 234.04227582
• SMILES: c1(nnn(c1)CCOS(=O)(=O)C)C(=O)N
• Canonical SMILES: NC(=O)c1nnn(c1)CCOS(=O)(=O)C
• InChI: InChI=1S/C6H10N4O4S/c1-15(12,13)14-3-2-10-4-5(6(7)11)8-9-10/h4H,2-3H2,1H3,(H2,7,11)
• InChIKey: GMMCAVLEKGZHRY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-carbamoyl-1H-1,2,3-triazol-1-yl)ethyl methanesulfonate
• IUPAC Traditional name: 2-(4-carbamoyl-1,2,3-triazol-1-yl)ethyl methanesulfonate
• Synonyms: 2-(4-carbamoyl-1H-1,2,3-triazol-1-yl)ethyl methanesulfonate

Database IDs

• MDL Number: MFCD11840136
• PubChem SID: 180666844
• PubChem CID: 39872052

CALCULATED PROPERTIES

• Acid pKa: 12.694201
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.4972172
• LogD (pH = 7.4): -1.4972152
• Log P: -1.4972172
• Molar Refractivity: 61.0696 cm^3
• Polarizability: 19.8145 Å^3
• Polar Surface Area: 117.17 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -1.739

Product Information

• Purity: 95%