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

• ChemBase ID: 803251
• Molecular Formular: C5H7F3N4
• Molecular Mass: 180.1310896
• Monoisotopic Mass: 180.0622809
• SMILES: C(Cc1[nH]nc(n1)C(F)(F)F)N
• Canonical SMILES: NCCc1[nH]nc(n1)C(F)(F)F
• InChI: InChI=1S/C5H7F3N4/c6-5(7,8)4-10-3(1-2-9)11-12-4/h1-2,9H2,(H,10,11,12)
• InChIKey: WPJBXEBBCVHLLN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]ethan-1-amine
• IUPAC Traditional name: 2-[5-(trifluoromethyl)-2H-1,2,4-triazol-3-yl]ethanamine
• Synonyms: 2-[3-(TRIFLUOROMETHYL)-1H-1,2,4-TRIAZOL-5-YL]ETHANAMINE

CALCULATED PROPERTIES

• Acid pKa: 7.9153333
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.4048054
• LogD (pH = 7.4): -1.26317
• Log P: -0.69889003
• Molar Refractivity: 37.0539 cm^3
• Polarizability: 12.871082 Å^3
• Polar Surface Area: 67.59 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%