5-(trifluoromethyl)-2H-1,2,3,4-tetrazole

• ChemBase ID: 71646
• Molecular Formular: C2HF3N4
• Molecular Mass: 138.0513496
• Monoisotopic Mass: 138.01533071
• SMILES: [nH]1nc(nn1)C(F)(F)F
• Canonical SMILES: FC(c1n[nH]nn1)(F)F
• InChI: InChI=1S/C2HF3N4/c3-2(4,5)1-6-8-9-7-1/h(H,6,7,8,9)
• InChIKey: FOEPLOQMUWYHBM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(trifluoromethyl)-2H-1,2,3,4-tetrazole; 5-(trifluoromethyl)-1H-1,2,3,4-tetrazole
• IUPAC Traditional name: 5-(trifluoromethyl)-2H-1,2,3,4-tetrazole; 5-(trifluoromethyl)-1H-1,2,3,4-tetrazole
• Synonyms: 5-(Trifluoromethyl)-2H-tetrazole; 5-(trifluoromethyl)-1H-tetrazole

Database IDs

• CAS Number: 1702-15-4
• MDL Number: MFCD12922548
• PubChem SID: 162037113
• PubChem CID: 421708

CALCULATED PROPERTIES

• Acid pKa: 5.94899
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.1211215
• LogD (pH = 7.4): -1.1272361
• Log P: 0.484429
• Molar Refractivity: 23.7695 cm^3
• Polarizability: 7.3564606 Å^3
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT