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

• ChemBase ID: 50934
• Molecular Formular: C8H7FN4
• Molecular Mass: 178.1663832
• Monoisotopic Mass: 178.06547446
• SMILES: n1(c2cc(c(cc2)F)N)cnnc1
• Canonical SMILES: Fc1ccc(cc1N)n1cnnc1
• InChI: InChI=1S/C8H7FN4/c9-7-2-1-6(3-8(7)10)13-4-11-12-5-13/h1-5H,10H2
• InChIKey: WXILGCWARVMDQB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1082766-13-9
• MDL Number: MFCD11505288
• PubChem SID: 162055697
• PubChem CID: 29893086

CALCULATED PROPERTIES

• Acid pKa: 19.051699
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.08913213
• LogD (pH = 7.4): 0.08972704
• Log P: 0.08973463
• Molar Refractivity: 59.1394 cm^3
• Polarizability: 17.358356 Å^3
• Polar Surface Area: 56.73 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Empirical Formula (Hill Notation): C8H7FN4

DETAILS

Sigma Aldrich - CBR00066

Other Notes
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Legal Information
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