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

• ChemBase ID: 247695
• Molecular Formular: C11H9ClN4O
• Molecular Mass: 248.66836
• Monoisotopic Mass: 248.04648861
• SMILES: c12n(c3c(c(=O)n1C)cccc3)c(nn2)CCl
• Canonical SMILES: ClCc1nnc2n1c1ccccc1c(=O)n2C
• InChI: InChI=1S/C11H9ClN4O/c1-15-10(17)7-4-2-3-5-8(7)16-9(6-12)13-14-11(15)16/h2-5H,6H2,1H3
• InChIKey: HCHVBXJEWGACEA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06655460
• PubChem SID: 164303605
• PubChem CID: 2560531

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.5039999
• LogD (pH = 7.4): 0.504
• Log P: 0.504
• Molar Refractivity: 75.4812 cm^3
• Polarizability: 24.367077 Å^3
• Polar Surface Area: 51.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 228 - 229°C
• Hydrophobicity(logP): 0.353

Product Information

• Purity: 95%