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

• ChemBase ID: 61110
• Molecular Formular: C13H17N5OS
• Molecular Mass: 291.37198
• Monoisotopic Mass: 291.11538119
• SMILES: n12c(nc(n2)SCC)ncc(c1/C=C/N(C)C)C(=O)C
• Canonical SMILES: CCSc1nn2c(n1)ncc(c2/C=C/N(C)C)C(=O)C
• InChI: InChI=1S/C13H17N5OS/c1-5-20-13-15-12-14-8-10(9(2)19)11(18(12)16-13)6-7-17(3)4/h6-8H,5H2,1-4H3/b7-6+
• InChIKey: XUTQIUHRSJJMGG-VOTSOKGWSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD19103621
• PubChem SID: 162026851
• PubChem CID: 56760891

CALCULATED PROPERTIES

• Acid pKa: 15.164954
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.75872797
• LogD (pH = 7.4): 1.545591
• Log P: 1.5749714
• Molar Refractivity: 94.7787 cm^3
• Polarizability: 30.370367 Å^3
• Polar Surface Area: 63.39 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false