2-[5-(3,4-difluorophenyl)-3-(propan-2-yl)-1H-1,2,4-triazol-1-yl]ethan-1-ol

• ChemBase ID: 678601
• Molecular Formular: C13H15F2N3O
• Molecular Mass: 267.2745064
• Monoisotopic Mass: 267.11831856
• SMILES: n1c(n(nc1C(C)C)CCO)c1cc(c(cc1)F)F
• Canonical SMILES: OCCn1nc(nc1c1ccc(c(c1)F)F)C(C)C
• InChI: InChI=1S/C13H15F2N3O/c1-8(2)12-16-13(18(17-12)5-6-19)9-3-4-10(14)11(15)7-9/h3-4,7-8,19H,5-6H2,1-2H3
• InChIKey: WUPDWCAEUZOBJG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[5-(3,4-difluorophenyl)-3-(propan-2-yl)-1H-1,2,4-triazol-1-yl]ethan-1-ol
• IUPAC Traditional name: 2-[5-(3,4-difluorophenyl)-3-isopropyl-1,2,4-triazol-1-yl]ethanol
• Synonyms: 2-[5-(3,4-difluorophenyl)-3-isopropyl-1H-1,2,4-triazol-1-yl]ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.384994
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.024077
• LogD (pH = 7.4): 3.024126
• Log P: 3.0241268
• Molar Refractivity: 89.788 cm^3
• Polarizability: 25.584711 Å^3
• Polar Surface Area: 50.94 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.47
• LOG S: -3.26
• Polar Surface Area: 50.94 Å^2
• Rotatable Bonds: 4