5-[1-(4-fluorophenyl)-1H-1,2,4-triazol-5-yl]-N-methylpyrimidin-2-amine

• ChemBase ID: 710753
• Molecular Formular: C13H11FN6
• Molecular Mass: 270.2650432
• Monoisotopic Mass: 270.1029226
• SMILES: c1(n(ncn1)c1ccc(cc1)F)c1cnc(nc1)NC
• Canonical SMILES: CNc1ncc(cn1)c1ncnn1c1ccc(cc1)F
• InChI: InChI=1S/C13H11FN6/c1-15-13-16-6-9(7-17-13)12-18-8-19-20(12)11-4-2-10(14)3-5-11/h2-8H,1H3,(H,15,16,17)
• InChIKey: QKZCZHUIVHMGQE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[1-(4-fluorophenyl)-1H-1,2,4-triazol-5-yl]-N-methylpyrimidin-2-amine
• IUPAC Traditional name: 5-[2-(4-fluorophenyl)-1,2,4-triazol-3-yl]-N-methylpyrimidin-2-amine
• Synonyms: 5-[1-(4-fluorophenyl)-1H-1,2,4-triazol-5-yl]-N-methylpyrimidin-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.053013
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.7678363
• LogD (pH = 7.4): 1.7680677
• Log P: 1.7680707
• Molar Refractivity: 85.7159 cm^3
• Polarizability: 27.648579 Å^3
• Polar Surface Area: 68.52 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.82
• LOG S: -2.73
• Polar Surface Area: 68.52 Å^2
• Rotatable Bonds: 3