7-(furan-2-yl)-4H,7H-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxylic acid

• ChemBase ID: 124345
• Molecular Formular: C10H8N4O3
• Molecular Mass: 232.19552
• Monoisotopic Mass: 232.05964014
• SMILES: c12n(C(C=C(N1)C(=O)O)c1occc1)ncn2
• Canonical SMILES: OC(=O)C1=CC(n2c(N1)ncn2)c1ccco1
• InChI: InChI=1S/C10H8N4O3/c15-9(16)6-4-7(8-2-1-3-17-8)14-10(13-6)11-5-12-14/h1-5,7H,(H,15,16)(H,11,12,13)
• InChIKey: LLZYQEHKFIYRNT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-(furan-2-yl)-4H,7H-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxylic acid
• IUPAC Traditional name: 7-(furan-2-yl)-4H,7H-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxylic acid
• Synonyms: 7-(furan-2-yl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxylic acid

Database IDs

• PubChem SID: 162218698
• PubChem CID: 17036276

CALCULATED PROPERTIES

• Acid pKa: 3.3821688
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.0104926
• LogD (pH = 7.4): -3.1154056
• Log P: -0.14251909
• Molar Refractivity: 70.6607 cm^3
• Polarizability: 20.911707 Å^3
• Polar Surface Area: 93.18 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true