4-{7-chloro-5-methyl-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl}pyridine

• ChemBase ID: 179944
• Molecular Formular: C11H8ClN5
• Molecular Mass: 245.66772
• Monoisotopic Mass: 245.04682296
• SMILES: Clc1cc2nc(c3ccncc3)nn2c(C)n1
• Canonical SMILES: Clc1cc2nc(nn2c(n1)C)c1ccncc1
• InChI: InChI=1S/C11H8ClN5/c1-7-14-9(12)6-10-15-11(16-17(7)10)8-2-4-13-5-3-8/h2-6H,1H3
• InChIKey: WJFABVVZHVMJFV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{7-chloro-5-methyl-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl}pyridine
• IUPAC Traditional name: 4-{7-chloro-5-methyl-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl}pyridine

Database IDs

• PubChem SID: 164235854
• PubChem CID: 71753075

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.2880163
• LogD (pH = 7.4): 2.2891157
• Log P: 2.2891297
• Molar Refractivity: 86.5087 cm^3
• Polarizability: 24.609758 Å^3
• Polar Surface Area: 55.97 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true