7-chloro-2-(furan-2-yl)-5-methyl-[1,2,4]triazolo[1,5-c]pyrimidine

• ChemBase ID: 179936
• Molecular Formular: C10H7ClN4O
• Molecular Mass: 234.64178
• Monoisotopic Mass: 234.03083854
• SMILES: Clc1cc2nc(c3ccco3)nn2c(C)n1
• Canonical SMILES: Clc1cc2nc(nn2c(n1)C)c1ccco1
• InChI: InChI=1S/C10H7ClN4O/c1-6-12-8(11)5-9-13-10(14-15(6)9)7-3-2-4-16-7/h2-5H,1H3
• InChIKey: XPFJKVGXAQFRAI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-chloro-2-(furan-2-yl)-5-methyl-[1,2,4]triazolo[1,5-c]pyrimidine
• IUPAC Traditional name: 7-chloro-2-(furan-2-yl)-5-methyl-[1,2,4]triazolo[1,5-c]pyrimidine

Database IDs

• PubChem SID: 164235846
• PubChem CID: 71753067

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.5784864
• LogD (pH = 7.4): 2.5784929
• Log P: 2.5784929
• Molar Refractivity: 81.0565 cm^3
• Polarizability: 22.427275 Å^3
• Polar Surface Area: 56.22 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true