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

• ChemBase ID: 61115
• Molecular Formular: C16H16N6O
• Molecular Mass: 308.33784
• Monoisotopic Mass: 308.13855916
• SMILES: n12c(nc(n1)c1ccncc1)ncc(c2/C=C/N(C)C)C(=O)C
• Canonical SMILES: CN(/C=C/c1c(cnc2n1nc(n2)c1ccncc1)C(=O)C)C
• InChI: InChI=1S/C16H16N6O/c1-11(23)13-10-18-16-19-15(12-4-7-17-8-5-12)20-22(16)14(13)6-9-21(2)3/h4-10H,1-3H3/b9-6+
• InChIKey: GJCNCBHFZFFNGG-RMKNXTFCSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD19103626
• PubChem SID: 162026856
• PubChem CID: 56760896

CALCULATED PROPERTIES

• Acid pKa: 15.180876
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 0.43975636
• LogD (pH = 7.4): 1.2339399
• Log P: 1.2638562
• Molar Refractivity: 110.5302 cm^3
• Polarizability: 32.972786 Å^3
• Polar Surface Area: 76.28 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false