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

• ChemBase ID: 61083
• Molecular Formular: C14H14N4O2
• Molecular Mass: 270.28656
• Monoisotopic Mass: 270.11167571
• SMILES: C1(=CNc2n(C1c1ccccc1)ncn2)C(=O)OCC
• Canonical SMILES: CCOC(=O)C1=CNc2n(C1c1ccccc1)ncn2
• InChI: InChI=1S/C14H14N4O2/c1-2-20-13(19)11-8-15-14-16-9-17-18(14)12(11)10-6-4-3-5-7-10/h3-9,12H,2H2,1H3,(H,15,16,17)
• InChIKey: WOBZVVNSJVHYMU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD19103607
• PubChem SID: 162026824
• PubChem CID: 56760879

CALCULATED PROPERTIES

• Acid pKa: 10.629526
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.9549628
• LogD (pH = 7.4): 1.9558018
• Log P: 1.9560591
• Molar Refractivity: 86.4814 cm^3
• Polarizability: 27.839945 Å^3
• Polar Surface Area: 69.04 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false