2-[5-(furan-2-yl)-1H-1,2,4-triazol-3-yl]aniline

• ChemBase ID: 124444
• Molecular Formular: C12H10N4O
• Molecular Mass: 226.234
• Monoisotopic Mass: 226.08546096
• SMILES: n1c(n[nH]c1c1occc1)c1c(N)cccc1
• Canonical SMILES: Nc1ccccc1c1n[nH]c(n1)c1ccco1
• InChI: InChI=1S/C12H10N4O/c13-9-5-2-1-4-8(9)11-14-12(16-15-11)10-6-3-7-17-10/h1-7H,13H2,(H,14,15,16)
• InChIKey: KGGBVMKYESRXGL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[5-(furan-2-yl)-1H-1,2,4-triazol-3-yl]aniline
• IUPAC Traditional name: 2-[5-(furan-2-yl)-1H-1,2,4-triazol-3-yl]aniline
• Synonyms: 2-(5-(furan-2-yl)-1H-1,2,4-triazol-3-yl)aniline

Database IDs

• PubChem SID: 162218797
• PubChem CID: 10082407

CALCULATED PROPERTIES

• Acid pKa: 7.956892
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.3173034
• LogD (pH = 7.4): 2.2161775
• Log P: 2.3191347
• Molar Refractivity: 86.5235 cm^3
• Polarizability: 24.815567 Å^3
• Polar Surface Area: 80.73 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true