1-(2H-1,3-benzodioxol-5-yl)-5-[(2,2,3,3-tetrafluoropropoxy)methyl]-1H-1,2,4-triazole

• ChemBase ID: 826220
• Molecular Formular: C13H11F4N3O3
• Molecular Mass: 333.2383528
• Monoisotopic Mass: 333.07365411
• SMILES: n1(c(ncn1)COCC(C(F)F)(F)F)c1cc2c(OCO2)cc1
• Canonical SMILES: FC(C(COCc1ncnn1c1ccc2c(c1)OCO2)(F)F)F
• InChI: InChI=1S/C13H11F4N3O3/c14-12(15)13(16,17)5-21-4-11-18-6-19-20(11)8-1-2-9-10(3-8)23-7-22-9/h1-3,6,12H,4-5,7H2
• InChIKey: OSNNQDVAKQGNOZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.11169
• LogD (pH = 7.4): 2.1116996
• Log P: 2.1116998
• Molar Refractivity: 69.4832 cm^3
• Polarizability: 26.3921 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: 2.76
• LOG S: -3.99
• Polar Surface Area: 58.4 Å^2
• Rotatable Bonds: 6