3-{5,5-dimethyl-5H,6H-[1,2,4]triazolo[3,4-a]isoquinolin-3-yl}pyridine

• ChemBase ID: 180637
• Molecular Formular: C17H16N4
• Molecular Mass: 276.33574
• Monoisotopic Mass: 276.13749653
• SMILES: n12c(nnc1c1cnccc1)c1c(CC2(C)C)cccc1
• Canonical SMILES: CC1(C)Cc2ccccc2c2n1c(nn2)c1cccnc1
• InChI: InChI=1S/C17H16N4/c1-17(2)10-12-6-3-4-8-14(12)16-20-19-15(21(16)17)13-7-5-9-18-11-13/h3-9,11H,10H2,1-2H3
• InChIKey: GRGPBTGHVGZAFO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{5,5-dimethyl-5H,6H-[1,2,4]triazolo[3,4-a]isoquinolin-3-yl}pyridine
• IUPAC Traditional name: 3-{5,5-dimethyl-6H-[1,2,4]triazolo[3,4-a]isoquinolin-3-yl}pyridine

Database IDs

• PubChem SID: 164236547
• PubChem CID: 650101

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.6757758
• LogD (pH = 7.4): 2.6867661
• Log P: 2.6869085
• Molar Refractivity: 104.5386 cm^3
• Polarizability: 32.421124 Å^3
• Polar Surface Area: 43.6 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds