2-(1H-1,2,4-triazol-1-yl)-5-(trifluoromethyl)aniline

• ChemBase ID: 229703
• Molecular Formular: C9H7F3N4
• Molecular Mass: 228.1738896
• Monoisotopic Mass: 228.0622809
• SMILES: n1(c2c(cc(C(F)(F)F)cc2)N)ncnc1
• Canonical SMILES: Nc1cc(ccc1n1cncn1)C(F)(F)F
• InChI: InChI=1S/C9H7F3N4/c10-9(11,12)6-1-2-8(7(13)3-6)16-5-14-4-15-16/h1-5H,13H2
• InChIKey: IELXEIUQSUFWOK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1H-1,2,4-triazol-1-yl)-5-(trifluoromethyl)aniline
• IUPAC Traditional name: 2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)aniline
• Synonyms: 2-[1,2,4]Triazol-1-yl-5-trifluoromethyl-phenylamine

Database IDs

• MDL Number: MFCD02712729
• PubChem SID: 164285613
• PubChem CID: 2330455

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.4206246
• LogD (pH = 7.4): 1.4214566
• Log P: 1.4214672
• Molar Refractivity: 54.2679 cm^3
• Polarizability: 18.847925 Å^3
• Polar Surface Area: 56.73 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 119 - 121°C
• Hydrophobicity(logP): 1.916

Product Information

• Purity: 95%