2-(1H-1,2,3-triazol-1-yl)ethan-1-amine

• ChemBase ID: 308955
• Molecular Formular: C4H8N4
• Molecular Mass: 112.13312
• Monoisotopic Mass: 112.07489628
• SMILES: n1nccn1CCN
• Canonical SMILES: NCCn1ccnn1
• InChI: InChI=1S/C4H8N4/c5-1-3-8-4-2-6-7-8/h2,4H,1,3,5H2
• InChIKey: CHEYEJGXQSHSFE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1H-1,2,3-triazol-1-yl)ethan-1-amine
• IUPAC Traditional name: 2-(1,2,3-triazol-1-yl)ethanamine
• Synonyms: 2-(1H-1,2,3-triazol-1-yl)ethanamine

Database IDs

• CAS Number: 4320-94-9
• MDL Number: MFCD06739072

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -3.7767582
• LogD (pH = 7.4): -2.9490173
• Log P: -0.7767538
• Molar Refractivity: 41.2682 cm^3
• Polarizability: 11.405579 Å^3
• Polar Surface Area: 56.73 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%