2-[5-oxo-3-(3,3,3-trifluoropropyl)-4,5-dihydro-1H-1,2,4-triazol-4-yl]propanoic acid

• ChemBase ID: 400711
• Molecular Formular: C8H10F3N3O3
• Molecular Mass: 253.1785096
• Monoisotopic Mass: 253.06742586
• SMILES: n1(c(=O)[nH]nc1CCC(F)(F)F)C(C(=O)O)C
• Canonical SMILES: CC(n1c(CCC(F)(F)F)n[nH]c1=O)C(=O)O
• InChI: InChI=1S/C8H10F3N3O3/c1-4(6(15)16)14-5(12-13-7(14)17)2-3-8(9,10)11/h4H,2-3H2,1H3,(H,13,17)(H,15,16)
• InChIKey: UPBOWPXJHHIPRP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[5-oxo-3-(3,3,3-trifluoropropyl)-4,5-dihydro-1H-1,2,4-triazol-4-yl]propanoic acid
• IUPAC Traditional name: 2-[3-oxo-5-(3,3,3-trifluoropropyl)-2H-1,2,4-triazol-4-yl]propanoic acid
• Synonyms: 2-[5-oxo-3-(3,3,3-trifluoropropyl)-1,5-dihydro-4H-1,2,4-triazol-4-yl]propanoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.5900838
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.85909474
• LogD (pH = 7.4): -2.3011436
• Log P: 1.0458312
• Molar Refractivity: 48.652 cm^3
• Polarizability: 18.212439 Å^3
• Polar Surface Area: 82.0 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.56
• LOG S: -1.53
• Polar Surface Area: 87.98 Å^2
• Rotatable Bonds: 4