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

• ChemBase ID: 261199
• Molecular Formular: C5H6F3N3
• Molecular Mass: 165.1164496
• Monoisotopic Mass: 165.05138187
• SMILES: c1(nc(n(n1)C)C)C(F)(F)F
• Canonical SMILES: Cn1nc(nc1C)C(F)(F)F
• InChI: InChI=1S/C5H6F3N3/c1-3-9-4(5(6,7)8)10-11(3)2/h1-2H3
• InChIKey: GMDSXBZAAFXPAZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD13195823
• PubChem SID: 164317109
• PubChem CID: 45791732

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.4578661
• LogD (pH = 7.4): 1.4578683
• Log P: 1.4578685
• Molar Refractivity: 44.2108 cm^3
• Polarizability: 11.311836 Å^3
• Polar Surface Area: 30.71 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.476

Product Information

• Purity: 95%