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

• ChemBase ID: 798699
• Molecular Formular: C9H7F3N4
• Molecular Mass: 228.1738896
• Monoisotopic Mass: 228.0622809
• SMILES: n1nc([nH]c1c1ccc(cc1)C(F)(F)F)N
• Canonical SMILES: FC(c1ccc(cc1)c1nnc([nH]1)N)(F)F
• InChI: InChI=1S/C9H7F3N4/c10-9(11,12)6-3-1-5(2-4-6)7-14-8(13)16-15-7/h1-4H,(H3,13,14,15,16)
• InChIKey: OPCMOBZOGLGRKI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[4-(trifluoromethyl)phenyl]-4H-1,2,4-triazol-3-amine
• IUPAC Traditional name: 5-[4-(trifluoromethyl)phenyl]-4H-1,2,4-triazol-3-amine
• Synonyms: 5-(4-(trifluoromethyl)phenyl)-4h-1,2,4-triazol-3-amine

Database IDs

• CAS Number: 178556-79-1

CALCULATED PROPERTIES

• Acid pKa: 10.475006
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.6502299
• LogD (pH = 7.4): 1.6519186
• Log P: 1.6522669
• Molar Refractivity: 64.478 cm^3
• Polarizability: 18.85121 Å^3
• Polar Surface Area: 67.59 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%