1-[2-(4-chlorophenyl)-7-[(E)-2-(dimethylamino)ethenyl]-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]ethan-1-one

• ChemBase ID: 61113
• Molecular Formular: C17H16ClN5O
• Molecular Mass: 341.79484
• Monoisotopic Mass: 341.10433784
• SMILES: n12c(nc(n1)c1ccc(cc1)Cl)ncc(c2/C=C/N(C)C)C(=O)C
• Canonical SMILES: CN(/C=C/c1c(cnc2n1nc(n2)c1ccc(cc1)Cl)C(=O)C)C
• InChI: InChI=1S/C17H16ClN5O/c1-11(24)14-10-19-17-20-16(12-4-6-13(18)7-5-12)21-23(17)15(14)8-9-22(2)3/h4-10H,1-3H3/b9-8+
• InChIKey: GYMSFNXKYVAVAG-CMDGGOBGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(4-chlorophenyl)-7-[(E)-2-(dimethylamino)ethenyl]-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]ethan-1-one
• IUPAC Traditional name: 1-[2-(4-chlorophenyl)-7-[(E)-2-(dimethylamino)ethenyl]-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]ethanone
• Synonyms: 1-{2-(4-Chlorophenyl)-7-[(E)-2-(dimethylamino)viny l][1,2,4]triazolo[1,5-a]pyrimidin-6-yl}ethanone

Database IDs

• MDL Number: MFCD19103624
• PubChem SID: 162026854
• PubChem CID: 56760894

CALCULATED PROPERTIES

• Acid pKa: 15.180976
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.2382576
• LogD (pH = 7.4): 3.0318754
• Log P: 3.0618114
• Molar Refractivity: 117.4919 cm^3
• Polarizability: 35.739048 Å^3
• Polar Surface Area: 63.39 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false