3-fluoro-4-(1H-1,2,4-triazol-1-yl)aniline

• ChemBase ID: 260398
• Molecular Formular: C8H7FN4
• Molecular Mass: 178.1663832
• Monoisotopic Mass: 178.06547446
• SMILES: n1(c2c(cc(cc2)N)F)ncnc1
• Canonical SMILES: Nc1ccc(c(c1)F)n1cncn1
• InChI: InChI=1S/C8H7FN4/c9-7-3-6(10)1-2-8(7)13-5-11-4-12-13/h1-5H,10H2
• InChIKey: VZQVLZBWWQBKFP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-fluoro-4-(1H-1,2,4-triazol-1-yl)aniline
• IUPAC Traditional name: 3-fluoro-4-(1,2,4-triazol-1-yl)aniline
• Synonyms: 3-fluoro-4-(1H-1,2,4-triazol-1-yl)aniline

Database IDs

• CAS Number: 181997-13-7
• MDL Number: MFCD08699587
• PubChem SID: 164316308
• PubChem CID: 22329546

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.67921215
• LogD (pH = 7.4): 0.6862304
• Log P: 0.68632066
• Molar Refractivity: 48.5106 cm^3
• Polarizability: 17.348272 Å^3
• Polar Surface Area: 56.73 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 126 - 128°C
• Hydrophobicity(logP): 1.038

Product Information

• Purity: 95%