2-(4H-1,2,4-triazol-4-yl)ethan-1-amine

• ChemBase ID: 309500
• Molecular Formular: C4H8N4
• Molecular Mass: 112.13312
• Monoisotopic Mass: 112.07489628
• SMILES: n1(cnnc1)CCN
• Canonical SMILES: NCCn1cnnc1
• InChI: InChI=1S/C4H8N4/c5-1-2-8-3-6-7-4-8/h3-4H,1-2,5H2
• InChIKey: ATCZRYPJBPXFIN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4H-1,2,4-triazol-4-yl)ethan-1-amine
• IUPAC Traditional name: 2-(1,2,4-triazol-4-yl)ethanamine
• Synonyms: 2-(4H-1,2,4-triazol-4-yl)ethanamine

Database IDs

• CAS Number: 1008526-84-8
• MDL Number: MFCD03093052

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -4.682713
• LogD (pH = 7.4): -3.8935444
• Log P: -1.6789836
• Molar Refractivity: 32.0755 cm^3
• Polarizability: 11.409485 Å^3
• Polar Surface Area: 56.73 Å^2