2-(1-methyl-1H-1,2,4-triazol-5-yl)ethan-1-amine

• ChemBase ID: 307660
• Molecular Formular: C5H10N4
• Molecular Mass: 126.1597
• Monoisotopic Mass: 126.09054634
• SMILES: n1c(n(nc1)C)CCN
• Canonical SMILES: Cn1ncnc1CCN
• InChI: InChI=1S/C5H10N4/c1-9-5(2-3-6)7-4-8-9/h4H,2-3,6H2,1H3
• InChIKey: PSVMALBLCATEMC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1-methyl-1H-1,2,4-triazol-5-yl)ethan-1-amine
• IUPAC Traditional name: 2-(2-methyl-1,2,4-triazol-3-yl)ethanamine
• Synonyms: 2-(1-methyl-1H-1,2,4-triazol-5-yl)ethanamine

Database IDs

• CAS Number: 856862-33-4
• MDL Number: MFCD09971197

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -3.8448954
• LogD (pH = 7.4): -2.9689999
• Log P: -0.84946615
• Molar Refractivity: 46.6353 cm^3
• Polarizability: 13.1567745 Å^3
• Polar Surface Area: 56.73 Å^2