7-ethyl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylic acid

• ChemBase ID: 256248
• Molecular Formular: C8H8N4O2
• Molecular Mass: 192.17472
• Monoisotopic Mass: 192.06472552
• SMILES: c1(c(n2c(ncn2)nc1)CC)C(=O)O
• Canonical SMILES: CCc1c(cnc2n1ncn2)C(=O)O
• InChI: InChI=1S/C8H8N4O2/c1-2-6-5(7(13)14)3-9-8-10-4-11-12(6)8/h3-4H,2H2,1H3,(H,13,14)
• InChIKey: BFDGAVDRIIDJAB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-ethyl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylic acid
• IUPAC Traditional name: 7-ethyl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylic acid
• Synonyms: 7-ethyl[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylic acid

Database IDs

• MDL Number: MFCD10686824
• PubChem SID: 164312158
• PubChem CID: 28819457

CALCULATED PROPERTIES

• Acid pKa: 3.4755745
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.422996
• LogD (pH = 7.4): -2.790339
• Log P: 0.59221923
• Molar Refractivity: 60.5348 cm^3
• Polarizability: 17.574835 Å^3
• Polar Surface Area: 80.38 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.152

Product Information

• Purity: 95%