3-cyclopropyl-1-(3-fluorophenyl)-5-(methoxymethyl)-1H-1,2,4-triazole

• ChemBase ID: 622269
• Molecular Formular: C13H14FN3O
• Molecular Mass: 247.2681632
• Monoisotopic Mass: 247.1120903
• SMILES: n1n(c(nc1C1CC1)COC)c1cc(F)ccc1
• Canonical SMILES: COCc1nc(nn1c1cccc(c1)F)C1CC1
• InChI: InChI=1S/C13H14FN3O/c1-18-8-12-15-13(9-5-6-9)16-17(12)11-4-2-3-10(14)7-11/h2-4,7,9H,5-6,8H2,1H3
• InChIKey: SGUDVBQXHBTCEN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-cyclopropyl-1-(3-fluorophenyl)-5-(methoxymethyl)-1H-1,2,4-triazole
• IUPAC Traditional name: 3-cyclopropyl-1-(3-fluorophenyl)-5-(methoxymethyl)-1,2,4-triazole
• Synonyms: 3-cyclopropyl-1-(3-fluorophenyl)-5-(methoxymethyl)-1H-1,2,4-triazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.6773274
• LogD (pH = 7.4): 2.677333
• Log P: 2.6773334
• Molar Refractivity: 66.7279 cm^3
• Polarizability: 25.282898 Å^3
• Polar Surface Area: 39.94 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.7
• LOG S: -2.46
• Polar Surface Area: 39.94 Å^2
• Rotatable Bonds: 4