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

• ChemBase ID: 542381
• Molecular Formular: C8H10F3N3O3
• Molecular Mass: 253.1785096
• Monoisotopic Mass: 253.06742586
• SMILES: n1(c(=O)[nH]nc1CCC(F)(F)F)CCC(=O)O
• Canonical SMILES: OC(=O)CCn1c(CCC(F)(F)F)n[nH]c1=O
• InChI: InChI=1S/C8H10F3N3O3/c9-8(10,11)3-1-5-12-13-7(17)14(5)4-2-6(15)16/h1-4H2,(H,13,17)(H,15,16)
• InChIKey: AUMFKUVDBOWTNS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.0532417
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.7443713
• LogD (pH = 7.4): -2.4148328
• Log P: 0.71407974
• Molar Refractivity: 48.8575 cm^3
• Polarizability: 18.212439 Å^3
• Polar Surface Area: 82.0 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.21
• LOG S: -2.54
• Polar Surface Area: 87.98 Å^2
• Rotatable Bonds: 5