2-(1H-1,2,3,4-tetrazol-5-yl)-5-(trifluoromethyl)pyridine

• ChemBase ID: 99006
• Molecular Formular: C7H4F3N5
• Molecular Mass: 215.1353696
• Monoisotopic Mass: 215.04187981
• SMILES: n1nnc([nH]1)c1ncc(cc1)C(F)(F)F
• Canonical SMILES: FC(c1ccc(nc1)c1nnn[nH]1)(F)F
• InChI: InChI=1S/C7H4F3N5/c8-7(9,10)4-1-2-5(11-3-4)6-12-14-15-13-6/h1-3H,(H,12,13,14,15)
• InChIKey: BVMGCUMMBHFKRM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1H-1,2,3,4-tetrazol-5-yl)-5-(trifluoromethyl)pyridine
• IUPAC Traditional name: 2-(1H-1,2,3,4-tetrazol-5-yl)-5-(trifluoromethyl)pyridine
• Synonyms: 5-[5-(Trifluoromethyl)pyridin-2-yl]-1H-tetrazole 97%

Database IDs

• CAS Number: 175334-70-0
• MDL Number: MFCD00205782
• PubChem SID: 162085308
• PubChem CID: 2777789

CALCULATED PROPERTIES

• Acid pKa: 3.555871
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.15093477
• LogD (pH = 7.4): -0.3094377
• Log P: 1.2998322
• Molar Refractivity: 56.865 cm^3
• Polarizability: 16.155615 Å^3
• Polar Surface Area: 67.35 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 218-222°C

Safety Information

• Storage Warning: Irritant