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

• ChemBase ID: 692132
• Molecular Formular: C18H18FN3O3
• Molecular Mass: 343.3522232
• Monoisotopic Mass: 343.13321967
• SMILES: c1(n(ncn1)c1ccc(cc1)F)Cc1cc(c(c(c1)OC)OC)OC
• Canonical SMILES: COc1cc(cc(c1OC)OC)Cc1ncnn1c1ccc(cc1)F
• InChI: InChI=1S/C18H18FN3O3/c1-23-15-8-12(9-16(24-2)18(15)25-3)10-17-20-11-21-22(17)14-6-4-13(19)5-7-14/h4-9,11H,10H2,1-3H3
• InChIKey: PMSZMFKYBNUXBS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.9994624
• LogD (pH = 7.4): 2.9996352
• Log P: 2.9996374
• Molar Refractivity: 92.3624 cm^3
• Polarizability: 35.10809 Å^3
• Polar Surface Area: 58.4 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.85
• LOG S: -4.14
• Polar Surface Area: 58.4 Å^2
• Rotatable Bonds: 6