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

• ChemBase ID: 283735
• Molecular Formular: C7H6N4O2
• Molecular Mass: 178.14814
• Monoisotopic Mass: 178.04907545
• SMILES: c1(n2c(ncn2)nc(c1)C)C(=O)O
• Canonical SMILES: Cc1nc2ncnn2c(c1)C(=O)O
• InChI: InChI=1S/C7H6N4O2/c1-4-2-5(6(12)13)11-7(10-4)8-3-9-11/h2-3H,1H3,(H,12,13)
• InChIKey: RKAWJDPFMFPHRW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09701757
• PubChem SID: 180669266
• PubChem CID: 25247790

CALCULATED PROPERTIES

• Acid pKa: 3.3674386
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.1972654
• LogD (pH = 7.4): -3.489435
• Log P: -0.07849321
• Molar Refractivity: 55.3301 cm^3
• Polarizability: 15.766291 Å^3
• Polar Surface Area: 80.38 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.021

Product Information

• Purity: 95%