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

• ChemBase ID: 61111
• Molecular Formular: C18H19N5OS
• Molecular Mass: 353.44136
• Monoisotopic Mass: 353.13103125
• SMILES: n12c(nc(n2)SCc2ccccc2)ncc(c1/C=C/N(C)C)C(=O)C
• Canonical SMILES: CN(/C=C/c1c(cnc2n1nc(n2)SCc1ccccc1)C(=O)C)C
• InChI: InChI=1S/C18H19N5OS/c1-13(24)15-11-19-17-20-18(25-12-14-7-5-4-6-8-14)21-23(17)16(15)9-10-22(2)3/h4-11H,12H2,1-3H3/b10-9+
• InChIKey: QWWHSPVUSIQDMY-MDZDMXLPSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD19103622
• PubChem SID: 162026852
• PubChem CID: 56760892

CALCULATED PROPERTIES

• Acid pKa: 15.164781
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.1267142
• LogD (pH = 7.4): 2.913281
• Log P: 2.9426365
• Molar Refractivity: 114.6427 cm^3
• Polarizability: 38.106506 Å^3
• Polar Surface Area: 63.39 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false