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

• ChemBase ID: 237540
• Molecular Formular: C18H14Cl2N4O2
• Molecular Mass: 389.23536
• Monoisotopic Mass: 388.04938107
• SMILES: c12n(c3c(c(=O)n1c1ccc(cc1)OCC)ccc(c3)Cl)c(nn2)CCl
• Canonical SMILES: CCOc1ccc(cc1)n1c(=O)c2ccc(cc2n2c1nnc2CCl)Cl
• InChI: InChI=1S/C18H14Cl2N4O2/c1-2-26-13-6-4-12(5-7-13)23-17(25)14-8-3-11(20)9-15(14)24-16(10-19)21-22-18(23)24/h3-9H,2,10H2,1H3
• InChIKey: OMBLXCLNUVOKLD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-chloro-1-(chloromethyl)-4-(4-ethoxyphenyl)-4H,5H-[1,2,4]triazolo[4,3-a]quinazolin-5-one
• IUPAC Traditional name: 8-chloro-1-(chloromethyl)-4-(4-ethoxyphenyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one
• Synonyms: 8-chloro-1-(chloromethyl)-4-(4-ethoxyphenyl)[1,2,4]triazolo[4,3-a]quinazolin-5(4H)-one

Database IDs

• MDL Number: MFCD06655085
• PubChem SID: 164293450
• PubChem CID: 3415758

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.7935
• LogD (pH = 7.4): 2.7935
• Log P: 2.7935
• Molar Refractivity: 111.2754 cm^3
• Polarizability: 38.344162 Å^3
• Polar Surface Area: 60.25 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.015

Product Information

• Purity: 95%