7-(3-fluoro-4-methoxyphenyl)-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine

• ChemBase ID: 601106
• Molecular Formular: C12H10FN5O
• Molecular Mass: 259.2391032
• Monoisotopic Mass: 259.08693819
• SMILES: n12c(nc(cc1nnc2)c1cc(c(cc1)OC)F)N
• Canonical SMILES: COc1ccc(cc1F)c1nc(N)n2c(c1)nnc2
• InChI: InChI=1S/C12H10FN5O/c1-19-10-3-2-7(4-8(10)13)9-5-11-17-15-6-18(11)12(14)16-9/h2-6H,1H3,(H2,14,16)
• InChIKey: RIHJUXMAPBHVBI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-(3-fluoro-4-methoxyphenyl)-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine
• IUPAC Traditional name: 7-(3-fluoro-4-methoxyphenyl)-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine
• Synonyms: 7-(3-fluoro-4-methoxyphenyl)[1,2,4]triazolo[4,3-c]pyrimidin-5-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.44510022
• LogD (pH = 7.4): 0.47379488
• Log P: 0.47417405
• Molar Refractivity: 69.9661 cm^3
• Polarizability: 25.80674 Å^3
• Polar Surface Area: 78.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.63
• LOG S: -1.63
• Polar Surface Area: 78.33 Å^2
• Rotatable Bonds: 2