methyl 7-chloro-5-ethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate

• ChemBase ID: 260061
• Molecular Formular: C9H9ClN4O2
• Molecular Mass: 240.64636
• Monoisotopic Mass: 240.04140323
• SMILES: n12c(nc(n1)C(=O)OC)nc(cc2Cl)CC
• Canonical SMILES: COC(=O)c1nn2c(n1)nc(cc2Cl)CC
• InChI: InChI=1S/C9H9ClN4O2/c1-3-5-4-6(10)14-9(11-5)12-7(13-14)8(15)16-2/h4H,3H2,1-2H3
• InChIKey: FNPGGGAPYWZFNL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09040958
• PubChem SID: 164315971
• PubChem CID: 16767618

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.7997751
• LogD (pH = 7.4): 1.7997751
• Log P: 1.7997751
• Molar Refractivity: 69.3154 cm^3
• Polarizability: 21.643538 Å^3
• Polar Surface Area: 69.38 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 179 - 181°C
• Hydrophobicity(logP): 0.899

Product Information

• Purity: 95%