[2-(1-benzyl-1H-1,2,3-triazol-4-yl)ethyl](methyl)amine

• ChemBase ID: 25191
• Molecular Formular: C12H16N4
• Molecular Mass: 216.28224
• Monoisotopic Mass: 216.13749653
• SMILES: n1nc(cn1Cc1ccccc1)CCNC
• Canonical SMILES: CNCCc1nnn(c1)Cc1ccccc1
• InChI: InChI=1S/C12H16N4/c1-13-8-7-12-10-16(15-14-12)9-11-5-3-2-4-6-11/h2-6,10,13H,7-9H2,1H3
• InChIKey: KUZCBYNHKRYENB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-(1-benzyl-1H-1,2,3-triazol-4-yl)ethyl](methyl)amine
• IUPAC Traditional name: [2-(1-benzyl-1,2,3-triazol-4-yl)ethyl](methyl)amine
• Synonyms: N-[2-(1-Benzyl-1H-1,2,3-triazol-4-yl)ethyl]-N-methylamine

Database IDs

• MDL Number: MFCD09971897
• PubChem SID: 160988498
• PubChem CID: 28307441

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.5728236
• LogD (pH = 7.4): -0.61333126
• Log P: 1.6215366
• Molar Refractivity: 75.3562 cm^3
• Polarizability: 24.588705 Å^3
• Polar Surface Area: 42.74 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false