3-[2-(1H-imidazol-1-yl)phenyl]-1H-1,2,4-triazole

• ChemBase ID: 41830
• Molecular Formular: C11H9N5
• Molecular Mass: 211.22266
• Monoisotopic Mass: 211.08579531
• SMILES: c1(c2nc[nH]n2)c(n2cncc2)cccc1
• Canonical SMILES: c1[nH]nc(n1)c1ccccc1n1cncc1
• InChI: InChI=1S/C11H9N5/c1-2-4-10(16-6-5-12-8-16)9(3-1)11-13-7-14-15-11/h1-8H,(H,13,14,15)
• InChIKey: MEOQWPMLKZKWFI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[2-(1H-imidazol-1-yl)phenyl]-1H-1,2,4-triazole
• IUPAC Traditional name: 3-[2-(imidazol-1-yl)phenyl]-1H-1,2,4-triazole
• Synonyms: 3-[2-(1H-Imidazol-1-yl)phenyl]-1H-1,2,4-triazole

Database IDs

• MDL Number: MFCD00244275
• PubChem SID: 162046593
• PubChem CID: 2764127

CALCULATED PROPERTIES

• Acid pKa: 11.80504
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.9750334
• LogD (pH = 7.4): 1.5765712
• Log P: 1.6141
• Molar Refractivity: 82.279 cm^3
• Polarizability: 23.623915 Å^3
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 188 - 190 °C; 188-190°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%