1-(1-ethyl-1H-1,2,4-triazol-5-yl)propan-1-amine

• ChemBase ID: 308309
• Molecular Formular: C7H14N4
• Molecular Mass: 154.21286
• Monoisotopic Mass: 154.12184647
• SMILES: c1(ncnn1CC)C(N)CC
• Canonical SMILES: CCC(c1ncnn1CC)N
• InChI: InChI=1S/C7H14N4/c1-3-6(8)7-9-5-10-11(7)4-2/h5-6H,3-4,8H2,1-2H3
• InChIKey: DEJVXGNMEHLRIV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1-ethyl-1H-1,2,4-triazol-5-yl)propan-1-amine
• IUPAC Traditional name: 1-(2-ethyl-1,2,4-triazol-3-yl)propan-1-amine
• Synonyms: 1-(1-ethyl-1H-1,2,4-triazol-5-yl)-1-propanamine

Database IDs

• CAS Number: 1060817-32-4
• MDL Number: MFCD11053953

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.213242
• LogD (pH = 7.4): -0.55123293
• Log P: 0.36161572
• Molar Refractivity: 55.7024 cm^3
• Polarizability: 16.905725 Å^3
• Polar Surface Area: 56.73 Å^2