1-(chloromethyl)-4-ethyl-4H,5H-[1,2,4]triazolo[4,3-a]quinazolin-5-one

• ChemBase ID: 251630
• Molecular Formular: C12H11ClN4O
• Molecular Mass: 262.69494
• Monoisotopic Mass: 262.06213867
• SMILES: c12n(c3c(c(=O)n1CC)cccc3)c(nn2)CCl
• Canonical SMILES: ClCc1nnc2n1c1ccccc1c(=O)n2CC
• InChI: InChI=1S/C12H11ClN4O/c1-2-16-11(18)8-5-3-4-6-9(8)17-10(7-13)14-15-12(16)17/h3-6H,2,7H2,1H3
• InChIKey: NZZGIXHVHWTYRY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(chloromethyl)-4-ethyl-4H,5H-[1,2,4]triazolo[4,3-a]quinazolin-5-one
• IUPAC Traditional name: 1-(chloromethyl)-4-ethyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
• Synonyms: 1-(chloromethyl)-4-ethyl[1,2,4]triazolo[4,3-a]quinazolin-5(4H)-one

Database IDs

• MDL Number: MFCD08547705
• PubChem SID: 164307540
• PubChem CID: 16460041

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.8464999
• LogD (pH = 7.4): 0.8465
• Log P: 0.8465
• Molar Refractivity: 80.2298 cm^3
• Polarizability: 26.199333 Å^3
• Polar Surface Area: 51.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 195 - 197°C
• Hydrophobicity(logP): 0.882

Product Information

• Purity: 95%