3-[5-(thiophen-2-yl)-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]propanoic acid

• ChemBase ID: 283590
• Molecular Formular: C13H9F3N4O2S
• Molecular Mass: 342.2963696
• Monoisotopic Mass: 342.03983121
• SMILES: c12n(c(cc(n2)c2sccc2)C(F)(F)F)nc(n1)CCC(=O)O
• Canonical SMILES: OC(=O)CCc1nn2c(n1)nc(cc2C(F)(F)F)c1cccs1
• InChI: InChI=1S/C13H9F3N4O2S/c14-13(15,16)9-6-7(8-2-1-5-23-8)17-12-18-10(19-20(9)12)3-4-11(21)22/h1-2,5-6H,3-4H2,(H,21,22)
• InChIKey: DQIRZVUFFNVHFL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[5-(thiophen-2-yl)-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]propanoic acid
• IUPAC Traditional name: 3-[5-(thiophen-2-yl)-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]propanoic acid
• Synonyms: 3-[5-(thiophen-2-yl)-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]propanoic acid

Database IDs

• MDL Number: MFCD10001606
• PubChem SID: 180669121
• PubChem CID: 25248728

CALCULATED PROPERTIES

• Acid pKa: 4.4608
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.061478
• LogD (pH = 7.4): 0.285149
• Log P: 3.137437
• Molar Refractivity: 86.6279 cm^3
• Polarizability: 28.491833 Å^3
• Polar Surface Area: 80.38 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.028

Product Information

• Purity: 95%