2-[4-(methylcarbamoyl)-1H-1,2,3-triazol-1-yl]ethyl methanesulfonate

• ChemBase ID: 281311
• Molecular Formular: C7H12N4O4S
• Molecular Mass: 248.25958
• Monoisotopic Mass: 248.05792588
• SMILES: c1(nnn(c1)CCOS(=O)(=O)C)C(=O)NC
• Canonical SMILES: CNC(=O)c1nnn(c1)CCOS(=O)(=O)C
• InChI: InChI=1S/C7H12N4O4S/c1-8-7(12)6-5-11(10-9-6)3-4-15-16(2,13)14/h5H,3-4H2,1-2H3,(H,8,12)
• InChIKey: BNZDJHGANZYJCM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11840137
• PubChem SID: 180666842
• PubChem CID: 39872050

CALCULATED PROPERTIES

• Acid pKa: 11.620847
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.2735415
• LogD (pH = 7.4): -1.2735642
• Log P: -1.2735411
• Molar Refractivity: 65.9663 cm^3
• Polarizability: 21.616367 Å^3
• Polar Surface Area: 103.18 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -1.48

Product Information

• Purity: 95%