2-(4-methyl-1H-1,2,3-triazol-1-yl)ethan-1-amine

• ChemBase ID: 309028
• Molecular Formular: C5H10N4
• Molecular Mass: 126.1597
• Monoisotopic Mass: 126.09054634
• SMILES: n1nc(cn1CCN)C
• Canonical SMILES: Cc1cn(nn1)CCN
• InChI: InChI=1S/C5H10N4/c1-5-4-9(3-2-6)8-7-5/h4H,2-3,6H2,1H3
• InChIKey: SJWJIKMZQXUVSC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1086601-35-5
• MDL Number: MFCD13188611

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -3.6453855
• LogD (pH = 7.4): -2.8176417
• Log P: -0.6453836
• Molar Refractivity: 45.8597 cm^3
• Polarizability: 13.165203 Å^3
• Polar Surface Area: 56.73 Å^2