methyl 4H,5H,6H,7H-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate

• ChemBase ID: 266635
• Molecular Formular: C7H10N4O2
• Molecular Mass: 182.1799
• Monoisotopic Mass: 182.08037558
• SMILES: n1c(nn2c1NCCC2)C(=O)OC
• Canonical SMILES: COC(=O)c1nn2c(n1)NCCC2
• InChI: InChI=1S/C7H10N4O2/c1-13-6(12)5-9-7-8-3-2-4-11(7)10-5/h2-4H2,1H3,(H,8,9,10)
• InChIKey: PMZDTUQFJNEQNX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4H,5H,6H,7H-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
• IUPAC Traditional name: methyl 4H,5H,6H,7H-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
• Synonyms: methyl 4H,5H,6H,7H-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate

Database IDs

• MDL Number: MFCD16040020
• PubChem SID: 164322545
• PubChem CID: 47002761

CALCULATED PROPERTIES

• Acid pKa: 18.953371
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.17096418
• LogD (pH = 7.4): 0.17097126
• Log P: 0.17097135
• Molar Refractivity: 58.3852 cm^3
• Polarizability: 16.676773 Å^3
• Polar Surface Area: 69.04 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 173 - 175°C
• Hydrophobicity(logP): -0.487

Product Information

• Purity: 95%