5-(3-fluoro-2-methoxyphenyl)-3-methyl-1H-1,2,4-triazole

• ChemBase ID: 537826
• Molecular Formular: C10H10FN3O
• Molecular Mass: 207.2043032
• Monoisotopic Mass: 207.08079018
• SMILES: c1(nc(n[nH]1)C)c1c(c(F)ccc1)OC
• Canonical SMILES: COc1c(F)cccc1c1[nH]nc(n1)C
• InChI: InChI=1S/C10H10FN3O/c1-6-12-10(14-13-6)7-4-3-5-8(11)9(7)15-2/h3-5H,1-2H3,(H,12,13,14)
• InChIKey: FHOOTWCMVZWRDA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(3-fluoro-2-methoxyphenyl)-3-methyl-1H-1,2,4-triazole
• IUPAC Traditional name: 3-(3-fluoro-2-methoxyphenyl)-5-methyl-2H-1,2,4-triazole
• Synonyms: 5-(3-fluoro-2-methoxyphenyl)-3-methyl-1H-1,2,4-triazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.043565
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.150544
• LogD (pH = 7.4): 2.0656435
• Log P: 2.1517987
• Molar Refractivity: 65.3251 cm^3
• Polarizability: 20.492912 Å^3
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.57
• LOG S: -2.06
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 2