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

• ChemBase ID: 235067
• Molecular Formular: C15H17ClN4O
• Molecular Mass: 304.77468
• Monoisotopic Mass: 304.10908886
• SMILES: c12n(c3c(c(=O)n1CCC(C)C)cccc3)c(nn2)CCl
• Canonical SMILES: ClCc1nnc2n1c1ccccc1c(=O)n2CCC(C)C
• InChI: InChI=1S/C15H17ClN4O/c1-10(2)7-8-19-14(21)11-5-3-4-6-12(11)20-13(9-16)17-18-15(19)20/h3-6,10H,7-9H2,1-2H3
• InChIKey: JLDUIAOAHGOFFT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06340083
• PubChem SID: 164290977
• PubChem CID: 2125318

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.0419
• LogD (pH = 7.4): 2.0419
• Log P: 2.0419
• Molar Refractivity: 93.9034 cm^3
• Polarizability: 31.705166 Å^3
• Polar Surface Area: 51.02 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.339

Product Information

• Purity: 95%