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

• ChemBase ID: 41245
• Molecular Formular: C4H4F3N3
• Molecular Mass: 151.0898696
• Monoisotopic Mass: 151.0357318
• SMILES: c1(nc([nH]n1)C)C(F)(F)F
• Canonical SMILES: Cc1[nH]nc(n1)C(F)(F)F
• InChI: InChI=1S/C4H4F3N3/c1-2-8-3(10-9-2)4(5,6)7/h1H3,(H,8,9,10)
• InChIKey: ZWXAVIBKKKTERN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 667873-25-8
• MDL Number: MFCD03463854
• PubChem SID: 162046008
• PubChem CID: 2783212

CALCULATED PROPERTIES

• Acid pKa: 8.495878
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.4218525
• LogD (pH = 7.4): 1.3897594
• Log P: 1.4222815
• Molar Refractivity: 28.9948 cm^3
• Polarizability: 9.641843 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 143 - 145 °C; 143-145°C

Safety Information

• Storage Warning: Harmful/Irritant; IRRITANT
• TSCA Listed: false

Product Information

• Purity: > 95%; >95%