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

• ChemBase ID: 258566
• Molecular Formular: C10H11ClN4O2
• Molecular Mass: 254.67294
• Monoisotopic Mass: 254.05705329
• SMILES: n12c(nc(n1)C(=O)OC)nc(cc2Cl)CCC
• Canonical SMILES: CCCc1cc(Cl)n2c(n1)nc(n2)C(=O)OC
• InChI: InChI=1S/C10H11ClN4O2/c1-3-4-6-5-7(11)15-10(12-6)13-8(14-15)9(16)17-2/h5H,3-4H2,1-2H3
• InChIKey: UBURHQWFVWFBDM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09041075
• PubChem SID: 164314476
• PubChem CID: 16767710

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.2200143
• LogD (pH = 7.4): 2.2200143
• Log P: 2.2200143
• Molar Refractivity: 73.9164 cm^3
• Polarizability: 23.460957 Å^3
• Polar Surface Area: 69.38 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 117 - 119°C
• Hydrophobicity(logP): 1.428

Product Information

• Purity: 95%