5-(5-methylfuran-2-yl)-1,2,4-triazin-3-amine

• ChemBase ID: 264897
• Molecular Formular: C8H8N4O
• Molecular Mass: 176.17532
• Monoisotopic Mass: 176.0698109
• SMILES: c1(c2nc(nnc2)N)oc(cc1)C
• Canonical SMILES: Nc1nncc(n1)c1ccc(o1)C
• InChI: InChI=1S/C8H8N4O/c1-5-2-3-7(13-5)6-4-10-12-8(9)11-6/h2-4H,1H3,(H2,9,11,12)
• InChIKey: HFJIFURWSWKXBG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(5-methylfuran-2-yl)-1,2,4-triazin-3-amine
• IUPAC Traditional name: 5-(5-methylfuran-2-yl)-1,2,4-triazin-3-amine
• Synonyms: 5-(5-methylfuran-2-yl)-1,2,4-triazin-3-amine

Database IDs

• MDL Number: MFCD11101843
• PubChem SID: 164320807
• PubChem CID: 43134504

CALCULATED PROPERTIES

• Acid pKa: 14.215856
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.21270032
• LogD (pH = 7.4): 0.21270905
• Log P: 0.21270923
• Molar Refractivity: 49.5368 cm^3
• Polarizability: 18.393818 Å^3
• Polar Surface Area: 77.83 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 274 - 276°C
• Hydrophobicity(logP): 1.125

Product Information

• Purity: 95%