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

• ChemBase ID: 61106
• Molecular Formular: C12H15N5O
• Molecular Mass: 245.2804
• Monoisotopic Mass: 245.12766013
• SMILES: n12c(nc(n2)C)ncc(c1/C=C/N(C)C)C(=O)C
• Canonical SMILES: CN(/C=C/c1c(cnc2n1nc(n2)C)C(=O)C)C
• InChI: InChI=1S/C12H15N5O/c1-8(18)10-7-13-12-14-9(2)15-17(12)11(10)5-6-16(3)4/h5-7H,1-4H3/b6-5+
• InChIKey: AYBQGUOTKMMZNZ-AATRIKPKSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD19103617
• PubChem SID: 162026847
• PubChem CID: 56760887

CALCULATED PROPERTIES

• Acid pKa: 15.197771
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.17584842
• LogD (pH = 7.4): 0.62382793
• Log P: 0.65428376
• Molar Refractivity: 81.9004 cm^3
• Polarizability: 25.37365 Å^3
• Polar Surface Area: 63.39 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false