1-(4-fluorophenyl)-5-[(2-methoxyethoxy)methyl]-3-methyl-1H-1,2,4-triazole

• ChemBase ID: 385132
• Molecular Formular: C13H16FN3O2
• Molecular Mass: 265.2834432
• Monoisotopic Mass: 265.12265499
• SMILES: n1(c(nc(n1)C)COCCOC)c1ccc(cc1)F
• Canonical SMILES: COCCOCc1nc(nn1c1ccc(cc1)F)C
• InChI: InChI=1S/C13H16FN3O2/c1-10-15-13(9-19-8-7-18-2)17(16-10)12-5-3-11(14)4-6-12/h3-6H,7-9H2,1-2H3
• InChIKey: HTTKAUDMZLSWMT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-fluorophenyl)-5-[(2-methoxyethoxy)methyl]-3-methyl-1H-1,2,4-triazole
• IUPAC Traditional name: 1-(4-fluorophenyl)-5-[(2-methoxyethoxy)methyl]-3-methyl-1,2,4-triazole
• Synonyms: 1-(4-fluorophenyl)-5-[(2-methoxyethoxy)methyl]-3-methyl-1H-1,2,4-triazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.8430617
• LogD (pH = 7.4): 1.8430701
• Log P: 1.8430703
• Molar Refractivity: 70.3722 cm^3
• Polarizability: 26.721975 Å^3
• Polar Surface Area: 49.17 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.67
• LOG S: -2.56
• Polar Surface Area: 49.17 Å^2
• Rotatable Bonds: 6