4-{8-bromo-7-chloro-5-phenyl-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl}pyridine

• ChemBase ID: 179943
• Molecular Formular: C16H9BrClN5
• Molecular Mass: 386.63316
• Monoisotopic Mass: 384.97298499
• SMILES: Clc1c(Br)c2nc(c3ccncc3)nn2c(c2ccccc2)n1
• Canonical SMILES: Clc1nc(c2ccccc2)n2c(c1Br)nc(n2)c1ccncc1
• InChI: InChI=1S/C16H9BrClN5/c17-12-13(18)20-15(11-4-2-1-3-5-11)23-16(12)21-14(22-23)10-6-8-19-9-7-10/h1-9H
• InChIKey: BZEZRBBYYHZEDQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{8-bromo-7-chloro-5-phenyl-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl}pyridine
• IUPAC Traditional name: 4-{8-bromo-7-chloro-5-phenyl-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl}pyridine

Database IDs

• PubChem SID: 164235853
• PubChem CID: 71753074

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.903161
• LogD (pH = 7.4): 4.904202
• Log P: 4.904215
• Molar Refractivity: 124.7924 cm^3
• Polarizability: 35.875584 Å^3
• Polar Surface Area: 55.97 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true