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

• ChemBase ID: 61084
• Molecular Formular: C14H13ClN4O2
• Molecular Mass: 304.73162
• Monoisotopic Mass: 304.07270336
• SMILES: C1(=CNc2n(C1c1ccc(cc1)Cl)ncn2)C(=O)OCC
• Canonical SMILES: CCOC(=O)C1=CNc2n(C1c1ccc(cc1)Cl)ncn2
• InChI: InChI=1S/C14H13ClN4O2/c1-2-21-13(20)11-7-16-14-17-8-18-19(14)12(11)9-3-5-10(15)6-4-9/h3-8,12H,2H2,1H3,(H,16,17,18)
• InChIKey: VRWXGGRVMOALAF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD19103608
• PubChem SID: 162026825
• PubChem CID: 56760880

CALCULATED PROPERTIES

• Acid pKa: 10.629525
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.5590076
• LogD (pH = 7.4): 2.5598464
• Log P: 2.5601037
• Molar Refractivity: 91.2862 cm^3
• Polarizability: 29.748247 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