ethyl 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate

• ChemBase ID: 60975
• Molecular Formular: C10H12N4O2
• Molecular Mass: 220.22788
• Monoisotopic Mass: 220.09602564
• SMILES: c12n(c(c(c(n1)C)C(=O)OCC)C)ncn2
• Canonical SMILES: CCOC(=O)c1c(C)nc2n(c1C)ncn2
• InChI: InChI=1S/C10H12N4O2/c1-4-16-9(15)8-6(2)13-10-11-5-12-14(10)7(8)3/h5H,4H2,1-3H3
• InChIKey: CWAJCTANSNHTMR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD01010140
• PubChem SID: 162026716
• PubChem CID: 16490504

CALCULATED PROPERTIES

• Log P: 0.903769
• Molar Refractivity: 70.12 cm^3
• Polarizability: 21.384424 Å^3
• Polar Surface Area: 69.38 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.9037683
• LogD (pH = 7.4): 0.903769

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false