4-(1H-1,2,4-triazol-1-yl)-2-(trifluoromethyl)aniline

• ChemBase ID: 259142
• Molecular Formular: C9H7F3N4
• Molecular Mass: 228.1738896
• Monoisotopic Mass: 228.0622809
• SMILES: c1(C(F)(F)F)cc(n2ncnc2)ccc1N
• Canonical SMILES: Nc1ccc(cc1C(F)(F)F)n1cncn1
• InChI: InChI=1S/C9H7F3N4/c10-9(11,12)7-3-6(1-2-8(7)13)16-5-14-4-15-16/h1-5H,13H2
• InChIKey: CPUZEOVBHKLETM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1H-1,2,4-triazol-1-yl)-2-(trifluoromethyl)aniline
• IUPAC Traditional name: 4-(1,2,4-triazol-1-yl)-2-(trifluoromethyl)aniline
• Synonyms: 4-(1H-1,2,4-triazol-1-yl)-2-(trifluoromethyl)aniline

Database IDs

• MDL Number: MFCD09050395
• PubChem SID: 164315052
• PubChem CID: 16777926

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.4207762
• LogD (pH = 7.4): 1.4214585
• Log P: 1.4214672
• Molar Refractivity: 54.2679 cm^3
• Polarizability: 18.845503 Å^3
• Polar Surface Area: 56.73 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 127 - 129°C
• Hydrophobicity(logP): 1.574

Product Information

• Purity: 95%