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

• ChemBase ID: 260113
• Molecular Formular: C8H9ClN4
• Molecular Mass: 196.63686
• Monoisotopic Mass: 196.05157399
• SMILES: n12c(ncn2)nc(cc1Cl)CCC
• Canonical SMILES: CCCc1cc(Cl)n2c(n1)ncn2
• InChI: InChI=1S/C8H9ClN4/c1-2-3-6-4-7(9)13-8(12-6)10-5-11-13/h4-5H,2-3H2,1H3
• InChIKey: OCBGXKRBMFZSNK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD08898722
• PubChem SID: 164316023
• PubChem CID: 16768034

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.8080819
• LogD (pH = 7.4): 1.8080826
• Log P: 1.8080826
• Molar Refractivity: 62.2302 cm^3
• Polarizability: 18.93315 Å^3
• Polar Surface Area: 43.08 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 67 - 69°C
• Hydrophobicity(logP): 1.869

Product Information

• Purity: 95%