1-(chloromethyl)-4,7-dimethyl-4H,5H-[1,2,4]triazolo[4,3-a]quinazolin-5-one

• ChemBase ID: 258319
• Molecular Formular: C12H11ClN4O
• Molecular Mass: 262.69494
• Monoisotopic Mass: 262.06213867
• SMILES: c12n(c3c(c(=O)n1C)cc(cc3)C)c(nn2)CCl
• Canonical SMILES: ClCc1nnc2n1c1ccc(cc1c(=O)n2C)C
• InChI: InChI=1S/C12H11ClN4O/c1-7-3-4-9-8(5-7)11(18)16(2)12-15-14-10(6-13)17(9)12/h3-5H,6H2,1-2H3
• InChIKey: UNYWTFLMCPXNEI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(chloromethyl)-4,7-dimethyl-4H,5H-[1,2,4]triazolo[4,3-a]quinazolin-5-one
• IUPAC Traditional name: 1-(chloromethyl)-4,7-dimethyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
• Synonyms: 1-(chloromethyl)-4,7-dimethyl[1,2,4]triazolo[4,3-a]quinazolin-5(4H)-one

Database IDs

• MDL Number: MFCD11839771
• PubChem SID: 164314229
• PubChem CID: 39870507

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.97119987
• LogD (pH = 7.4): 0.9712
• Log P: 0.9712
• Molar Refractivity: 80.5224 cm^3
• Polarizability: 26.123201 Å^3
• Polar Surface Area: 51.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 203 - 205°C
• Hydrophobicity(logP): 0.852

Product Information

• Purity: 95%