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

• ChemBase ID: 60768
• Molecular Formular: C11H10N4O3
• Molecular Mass: 246.2221
• Monoisotopic Mass: 246.0752902
• SMILES: c12n(C(C=C(N2)C(=O)O)c2occc2)nc(n1)C
• Canonical SMILES: Cc1nn2c(n1)NC(=CC2c1ccco1)C(=O)O
• InChI: InChI=1S/C11H10N4O3/c1-6-12-11-13-7(10(16)17)5-8(15(11)14-6)9-3-2-4-18-9/h2-5,8H,1H3,(H,16,17)(H,12,13,14)
• InChIKey: ZWIZRQWXHDAFCB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11082400
• PubChem SID: 162026509
• PubChem CID: 43854191

CALCULATED PROPERTIES

• Acid pKa: 3.4254043
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.5393003
• LogD (pH = 7.4): -2.7913759
• Log P: 0.30169415
• Molar Refractivity: 75.2851 cm^3
• Polarizability: 22.65528 Å^3
• Polar Surface Area: 93.18 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false