1-[1-(1H-pyrazol-3-yl)ethyl]-1H-1,2,4-triazole

• ChemBase ID: 40219
• Molecular Formular: C7H9N5
• Molecular Mass: 163.17986
• Monoisotopic Mass: 163.08579531
• SMILES: n1(ncnc1)C(c1n[nH]cc1)C
• Canonical SMILES: CC(n1cncn1)c1n[nH]cc1
• InChI: InChI=1S/C7H9N5/c1-6(7-2-3-9-11-7)12-5-8-4-10-12/h2-6H,1H3,(H,9,11)
• InChIKey: JUQYUICLZWLXOV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[1-(1H-pyrazol-3-yl)ethyl]-1H-1,2,4-triazole
• IUPAC Traditional name: 1-[1-(1H-pyrazol-3-yl)ethyl]-1,2,4-triazole
• Synonyms: 1-[1-(1H-Pyrazol-3-yl)ethyl]-1H-1,2,4-triazole

Database IDs

• MDL Number: MFCD00142028
• PubChem SID: 162044982
• PubChem CID: 2768598

CALCULATED PROPERTIES

• Acid pKa: 14.859018
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.39307287
• LogD (pH = 7.4): 0.39347434
• Log P: 0.39347947
• Molar Refractivity: 56.4072 cm^3
• Polarizability: 16.285793 Å^3
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 84 - 86 °C; 84-86°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%