2-{3-methyl-5-[(2,2,3,3-tetrafluoropropoxy)methyl]-1H-1,2,4-triazol-1-yl}benzoic acid

• ChemBase ID: 605459
• Molecular Formular: C14H13F4N3O3
• Molecular Mass: 347.2649328
• Monoisotopic Mass: 347.08930417
• SMILES: n1(c(nc(n1)C)COCC(C(F)F)(F)F)c1c(C(=O)O)cccc1
• Canonical SMILES: Cc1nn(c(n1)COCC(C(F)F)(F)F)c1ccccc1C(=O)O
• InChI: InChI=1S/C14H13F4N3O3/c1-8-19-11(6-24-7-14(17,18)13(15)16)21(20-8)10-5-3-2-4-9(10)12(22)23/h2-5,13H,6-7H2,1H3,(H,22,23)
• InChIKey: PIZPPVNFGAEBPX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{3-methyl-5-[(2,2,3,3-tetrafluoropropoxy)methyl]-1H-1,2,4-triazol-1-yl}benzoic acid
• IUPAC Traditional name: 2-{3-methyl-5-[(2,2,3,3-tetrafluoropropoxy)methyl]-1,2,4-triazol-1-yl}benzoic acid
• Synonyms: 2-{3-methyl-5-[(2,2,3,3-tetrafluoropropoxy)methyl]-1H-1,2,4-triazol-1-yl}benzoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.352859
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.31714472
• LogD (pH = 7.4): -1.0076551
• Log P: 2.4534605
• Molar Refractivity: 75.5969 cm^3
• Polarizability: 27.998163 Å^3
• Polar Surface Area: 77.24 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.82
• LOG S: -4.14
• Polar Surface Area: 77.24 Å^2
• Rotatable Bonds: 7