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

• ChemBase ID: 309980
• Molecular Formular: C4H5F3N4
• Molecular Mass: 166.1045096
• Monoisotopic Mass: 166.04663084
• SMILES: c1(nc([nH]n1)CN)C(F)(F)F
• Canonical SMILES: NCc1[nH]nc(n1)C(F)(F)F
• InChI: InChI=1S/C4H5F3N4/c5-4(6,7)3-9-2(1-8)10-11-3/h1,8H2,(H,9,10,11)
• InChIKey: MWAFEMVKTCQEFP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

• Acid pKa: 5.5798273
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -3.2168267
• LogD (pH = 7.4): -2.739332
• Log P: -2.8708258
• Molar Refractivity: 32.4803 cm^3
• Polarizability: 11.192665 Å^3
• Polar Surface Area: 67.59 Å^2

PROPERTIES

Product Information

• Purity: 98%