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

• ChemBase ID: 307659
• Molecular Formular: C5H10N4
• Molecular Mass: 126.1597
• Monoisotopic Mass: 126.09054634
• SMILES: c1(ncnn1C)C(N)C
• Canonical SMILES: CC(c1ncnn1C)N
• InChI: InChI=1S/C5H10N4/c1-4(6)5-7-3-8-9(5)2/h3-4H,6H2,1-2H3
• InChIKey: OCXIKYJPCILJLE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1210875-52-7
• MDL Number: MFCD13188557

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -3.0514762
• LogD (pH = 7.4): -1.3772538
• Log P: -0.5177146
• Molar Refractivity: 46.4298 cm^3
• Polarizability: 13.2318735 Å^3
• Polar Surface Area: 56.73 Å^2