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

• ChemBase ID: 118269
• Molecular Formular: C12H10N4O
• Molecular Mass: 226.234
• Monoisotopic Mass: 226.08546096
• SMILES: n1c([nH]nc1c1ccc(N)cc1)c1occc1
• Canonical SMILES: Nc1ccc(cc1)c1n[nH]c(n1)c1ccco1
• InChI: InChI=1S/C12H10N4O/c13-9-5-3-8(4-6-9)11-14-12(16-15-11)10-2-1-7-17-10/h1-7H,13H2,(H,14,15,16)
• InChIKey: LTHPIFUITZWNGM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[5-(furan-2-yl)-1H-1,2,4-triazol-3-yl]aniline
• IUPAC Traditional name: 4-[5-(furan-2-yl)-1H-1,2,4-triazol-3-yl]aniline
• Synonyms: 4-(5-(furan-2-yl)-1H-1,2,4-triazol-3-yl)aniline; {4-[5-(2-furyl)-1H-1,2,4-triazol-3-yl]phenyl}amine

Database IDs

• MDL Number: MFCD11987044
• PubChem SID: 162099079
• PubChem CID: 38996211

CALCULATED PROPERTIES

• Acid pKa: 8.104604
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.3172138
• LogD (pH = 7.4): 2.2432806
• Log P: 2.3191347
• Molar Refractivity: 86.5235 cm^3
• Polarizability: 24.811043 Å^3
• Polar Surface Area: 80.73 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.072

Product Information

• Purity: 95+%