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

• ChemBase ID: 237030
• Molecular Formular: C15H17ClN4O
• Molecular Mass: 304.77468
• Monoisotopic Mass: 304.10908886
• SMILES: c12n(c3c(c(=O)n1CCCCC)cccc3)c(nn2)CCl
• Canonical SMILES: CCCCCn1c(=O)c2ccccc2n2c1nnc2CCl
• InChI: InChI=1S/C15H17ClN4O/c1-2-3-6-9-19-14(21)11-7-4-5-8-12(11)20-13(10-16)17-18-15(19)20/h4-5,7-8H,2-3,6,9-10H2,1H3
• InChIKey: GJBWWJWQHGCBCR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06347911
• PubChem SID: 164292940
• PubChem CID: 2090922

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.1076999
• LogD (pH = 7.4): 2.1077
• Log P: 2.1077
• Molar Refractivity: 93.9558 cm^3
• Polarizability: 31.705166 Å^3
• Polar Surface Area: 51.02 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.469

Product Information

• Purity: 95%