{5-[3-(trifluoromethyl)phenyl]-4H-1,2,4-triazol-3-yl}methanamine

• ChemBase ID: 803195
• Molecular Formular: C10H9F3N4
• Molecular Mass: 242.2004696
• Monoisotopic Mass: 242.07793097
• SMILES: C(N)c1nnc([nH]1)c1cc(ccc1)C(F)(F)F
• Canonical SMILES: NCc1nnc([nH]1)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C10H9F3N4/c11-10(12,13)7-3-1-2-6(4-7)9-15-8(5-14)16-17-9/h1-4H,5,14H2,(H,15,16,17)
• InChIKey: FOFDGGVZVHNCBD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {5-[3-(trifluoromethyl)phenyl]-4H-1,2,4-triazol-3-yl}methanamine
• IUPAC Traditional name: {5-[3-(trifluoromethyl)phenyl]-4H-1,2,4-triazol-3-yl}methanamine
• Synonyms: (5-[3-(TRIFLUOROMETHYL)PHENYL]-4H-1,2,4-TRIAZOL-3-YL)METHANAMINE

CALCULATED PROPERTIES

• Acid pKa: 9.394055
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.3648711
• LogD (pH = 7.4): 0.27707303
• Log P: 0.6597598
• Molar Refractivity: 68.1047 cm^3
• Polarizability: 21.007568 Å^3
• Polar Surface Area: 67.59 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%