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

• ChemBase ID: 179934
• Molecular Formular: C15H9ClN4O
• Molecular Mass: 296.71116
• Monoisotopic Mass: 296.04648861
• SMILES: Clc1cc2nc(c3ccco3)nn2c(c2ccccc2)n1
• Canonical SMILES: Clc1cc2nc(nn2c(n1)c1ccccc1)c1ccco1
• InChI: InChI=1S/C15H9ClN4O/c16-12-9-13-18-14(11-7-4-8-21-11)19-20(13)15(17-12)10-5-2-1-3-6-10/h1-9H
• InChIKey: IOWLNSPPQCPMCQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164235844
• PubChem CID: 71753065

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.4218273
• LogD (pH = 7.4): 4.4218326
• Log P: 4.4218326
• Molar Refractivity: 111.7174 cm^3
• Polarizability: 30.877115 Å^3
• Polar Surface Area: 56.22 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true