1-[(2-chloro-6-fluorophenyl)methyl]-5-{2H,3H-thieno[3,4-b][1,4]dioxin-5-yl}-1H-1,2,4-triazole

• ChemBase ID: 563144
• Molecular Formular: C15H11ClFN3O2S
• Molecular Mass: 351.7831432
• Monoisotopic Mass: 351.02445351
• SMILES: c1(c2n(Cc3c(Cl)cccc3F)ncn2)c2c(cs1)OCCO2
• Canonical SMILES: Fc1cccc(c1Cn1ncnc1c1scc2c1OCCO2)Cl
• InChI: InChI=1S/C15H11ClFN3O2S/c16-10-2-1-3-11(17)9(10)6-20-15(18-8-19-20)14-13-12(7-23-14)21-4-5-22-13/h1-3,7-8H,4-6H2
• InChIKey: ZLPMEVMCLVDEQU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2-chloro-6-fluorophenyl)methyl]-5-{2H,3H-thieno[3,4-b][1,4]dioxin-5-yl}-1H-1,2,4-triazole
• IUPAC Traditional name: 1-[(2-chloro-6-fluorophenyl)methyl]-5-{2H,3H-thieno[3,4-b][1,4]dioxin-5-yl}-1,2,4-triazole
• Synonyms: 1-(2-chloro-6-fluorobenzyl)-5-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-1H-1,2,4-triazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.500848
• LogD (pH = 7.4): 3.5008566
• Log P: 3.5008569
• Molar Refractivity: 106.7182 cm^3
• Polarizability: 32.519253 Å^3
• Polar Surface Area: 49.17 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.89
• LOG S: -4.23
• Polar Surface Area: 49.17 Å^2
• Rotatable Bonds: 3