3-{2,5-dimethyl-7-oxo-4H,7H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl}propanoic acid

• ChemBase ID: 17859
• Molecular Formular: C10H12N4O3
• Molecular Mass: 236.22728
• Monoisotopic Mass: 236.09094026
• SMILES: c12n(c(=O)c(c([nH]1)C)CCC(=O)O)nc(n2)C
• Canonical SMILES: OC(=O)CCc1c(C)[nH]c2n(c1=O)nc(n2)C
• InChI: InChI=1S/C10H12N4O3/c1-5-7(3-4-8(15)16)9(17)14-10(11-5)12-6(2)13-14/h3-4H2,1-2H3,(H,15,16)(H,11,12,13)
• InChIKey: LMFJKBXQEDYGOZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{2,5-dimethyl-7-oxo-4H,7H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl}propanoic acid
• IUPAC Traditional name: 3-{2,5-dimethyl-7-oxo-4H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl}propanoic acid
• Synonyms: 3-(2,5-Dimethyl-7-oxo-4,7-dihydro-[1,2,4]-triazolo[1,5-a]pyrimidin-6-yl)-propionic acid

Database IDs

• MDL Number: MFCD07186564
• PubChem SID: 160981166
• PubChem CID: 6497232

CALCULATED PROPERTIES

• Acid pKa: 3.6277804
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.82121056
• LogD (pH = 7.4): -2.3230076
• Log P: 1.0485822
• Molar Refractivity: 61.889 cm^3
• Polarizability: 21.791899 Å^3
• Polar Surface Area: 97.11 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false