7-(furan-2-yl)-5-phenyl-4H,5H,6H,7H-[1,2,4]triazolo[1,5-a]pyrimidine

• ChemBase ID: 13603
• Molecular Formular: C15H14N4O
• Molecular Mass: 266.29786
• Monoisotopic Mass: 266.11676109
• SMILES: n12c(NC(CC1c1occc1)c1ccccc1)ncn2
• Canonical SMILES: c1ccc(cc1)C1Nc2ncnn2C(C1)c1ccco1
• InChI: InChI=1S/C15H14N4O/c1-2-5-11(6-3-1)12-9-13(14-7-4-8-20-14)19-15(18-12)16-10-17-19/h1-8,10,12-13H,9H2,(H,16,17,18)
• InChIKey: LZUYBTBTWQUBRL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-(furan-2-yl)-5-phenyl-4H,5H,6H,7H-[1,2,4]triazolo[1,5-a]pyrimidine
• IUPAC Traditional name: 7-(furan-2-yl)-5-phenyl-4H,5H,6H,7H-[1,2,4]triazolo[1,5-a]pyrimidine
• Synonyms: 7-Furan-2-yl-5-phenyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine

Database IDs

• MDL Number: MFCD00613798
• PubChem SID: 160976910
• PubChem CID: 5769172

CALCULATED PROPERTIES

• Acid pKa: 17.564392
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.3860314
• LogD (pH = 7.4): 2.3887415
• Log P: 2.388776
• Molar Refractivity: 87.6555 cm^3
• Polarizability: 28.15446 Å^3
• Polar Surface Area: 55.88 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false