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

• ChemBase ID: 260926
• Molecular Formular: C8H9ClN4
• Molecular Mass: 196.63686
• Monoisotopic Mass: 196.05157399
• SMILES: n12c(nc(cc1Cl)C(C)C)ncn2
• Canonical SMILES: CC(c1cc(Cl)n2c(n1)ncn2)C
• InChI: InChI=1S/C8H9ClN4/c1-5(2)6-3-7(9)13-8(12-6)10-4-11-13/h3-5H,1-2H3
• InChIKey: ZOHISTHIFGDJGS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09041232
• PubChem SID: 164316836
• PubChem CID: 16767830

CALCULATED PROPERTIES

• Log P: 1.9065002
• Molar Refractivity: 62.2037 cm^3
• Polarizability: 18.932852 Å^3
• Polar Surface Area: 43.08 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.9064994
• LogD (pH = 7.4): 1.9065002

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.739

Product Information

• Purity: 95%