3-chloro-5-(trifluoromethyl)-1H-1,2,4-triazole

• ChemBase ID: 57540
• Molecular Formular: C3HClF3N3
• Molecular Mass: 171.5083496
• Monoisotopic Mass: 170.98110939
• SMILES: c1(nc(n[nH]1)Cl)C(F)(F)F
• Canonical SMILES: FC(c1[nH]nc(n1)Cl)(F)F
• InChI: InChI=1S/C3HClF3N3/c4-2-8-1(9-10-2)3(5,6)7/h(H,8,9,10)
• InChIKey: XRZFEFMCIGCKEH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-5-(trifluoromethyl)-1H-1,2,4-triazole
• IUPAC Traditional name: 3-chloro-5-(trifluoromethyl)-1H-1,2,4-triazole
• Synonyms: 3-Chloro-5-(trifluoromethyl)-1H-1,2,4-triazole

Database IDs

• CAS Number: 1199215-88-7
• MDL Number: MFCD20502579; MFCD13248683
• PubChem SID: 162062303
• PubChem CID: 45791131

CALCULATED PROPERTIES

• Acid pKa: 5.997601
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.6383085
• LogD (pH = 7.4): 0.54444355
• Log P: 1.7548538
• Molar Refractivity: 29.869 cm^3
• Polarizability: 10.122564 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false