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

• ChemBase ID: 329267
• Molecular Formular: C10H9FN4O2
• Molecular Mass: 236.2024632
• Monoisotopic Mass: 236.07095377
• SMILES: n1c([nH]nc1c1c(ccc(c1)OC)F)C(=O)N
• Canonical SMILES: COc1ccc(c(c1)c1n[nH]c(n1)C(=O)N)F
• InChI: InChI=1S/C10H9FN4O2/c1-17-5-2-3-7(11)6(4-5)9-13-10(8(12)16)15-14-9/h2-4H,1H3,(H2,12,16)(H,13,14,15)
• InChIKey: JLSLTRKZUAYSPB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 6.587406
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.082719
• LogD (pH = 7.4): 0.313927
• Log P: 1.1158565
• Molar Refractivity: 69.5658 cm^3
• Polarizability: 21.680965 Å^3
• Polar Surface Area: 93.89 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.68
• LOG S: -1.5
• Polar Surface Area: 93.89 Å^2
• Rotatable Bonds: 3