methyl 7-chloro-5-(propan-2-yl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate

• ChemBase ID: 260195
• Molecular Formular: C10H11ClN4O2
• Molecular Mass: 254.67294
• Monoisotopic Mass: 254.05705329
• SMILES: n12c(nc(n1)C(=O)OC)nc(cc2Cl)C(C)C
• Canonical SMILES: COC(=O)c1nn2c(n1)nc(cc2Cl)C(C)C
• InChI: InChI=1S/C10H11ClN4O2/c1-5(2)6-4-7(11)15-10(12-6)13-8(14-15)9(16)17-3/h4-5H,1-3H3
• InChIKey: BIPTTZMZSCIYMX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 7-chloro-5-(propan-2-yl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
• IUPAC Traditional name: methyl 7-chloro-5-isopropyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
• Synonyms: methyl 7-chloro-5-(propan-2-yl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate

Database IDs

• MDL Number: MFCD09041053
• PubChem SID: 164316105
• PubChem CID: 16767691

CALCULATED PROPERTIES

• 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): 2.3364365
• LogD (pH = 7.4): 2.3364365
• Log P: 2.3364365
• Molar Refractivity: 73.8899 cm^3
• Polarizability: 23.460667 Å^3

PROPERTIES

Physical Property

• Melting Point: 104 - 106°C
• Hydrophobicity(logP): 1.298

Product Information

• Purity: 95%