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

• ChemBase ID: 123734
• Molecular Formular: C12H10N4O
• Molecular Mass: 226.234
• Monoisotopic Mass: 226.08546096
• SMILES: n1c([nH]nc1c1cc(N)ccc1)c1occc1
• Canonical SMILES: Nc1cccc(c1)c1n[nH]c(n1)c1ccco1
• InChI: InChI=1S/C12H10N4O/c13-9-4-1-3-8(7-9)11-14-12(16-15-11)10-5-2-6-17-10/h1-7H,13H2,(H,14,15,16)
• InChIKey: UFFWRJSBUGVPDI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162218087
• PubChem CID: 43839892

CALCULATED PROPERTIES

• Acid pKa: 7.966448
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.3152478
• LogD (pH = 7.4): 2.2181342
• Log P: 2.3191347
• Molar Refractivity: 86.5235 cm^3
• Polarizability: 24.81586 Å^3
• Polar Surface Area: 80.73 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true