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

• ChemBase ID: 61112
• Molecular Formular: C17H17N5O
• Molecular Mass: 307.34978
• Monoisotopic Mass: 307.14331019
• SMILES: n12c(nc(n1)c1ccccc1)ncc(c2/C=C/N(C)C)C(=O)C
• Canonical SMILES: CN(/C=C/c1c(cnc2n1nc(n2)c1ccccc1)C(=O)C)C
• InChI: InChI=1S/C17H17N5O/c1-12(23)14-11-18-17-19-16(13-7-5-4-6-8-13)20-22(17)15(14)9-10-21(2)3/h4-11H,1-3H3/b10-9+
• InChIKey: RFZQKZBHDHYIJU-MDZDMXLPSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD19103623
• PubChem SID: 162026853
• PubChem CID: 56760893

CALCULATED PROPERTIES

• Acid pKa: 15.180977
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.6740756
• LogD (pH = 7.4): 2.4676878
• Log P: 2.4976234
• Molar Refractivity: 112.6871 cm^3
• Polarizability: 33.865936 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