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

• ChemBase ID: 307486
• Molecular Formular: C6H12N4
• Molecular Mass: 140.18628
• Monoisotopic Mass: 140.1061964
• SMILES: n1(c(nnc1)CCN)CC
• Canonical SMILES: NCCc1nncn1CC
• InChI: InChI=1S/C6H12N4/c1-2-10-5-8-9-6(10)3-4-7/h5H,2-4,7H2,1H3
• InChIKey: DWLZOAQNIPAAFO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 936940-57-7
• MDL Number: MFCD09055345

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -4.0829363
• LogD (pH = 7.4): -3.1889768
• Log P: -1.0892442
• Molar Refractivity: 41.3741 cm^3
• Polarizability: 15.001851 Å^3
• Polar Surface Area: 56.73 Å^2