1-[7-methyl-2-(prop-2-yn-1-ylsulfanyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]ethan-1-one

• ChemBase ID: 61139
• Molecular Formular: C11H10N4OS
• Molecular Mass: 246.2883
• Monoisotopic Mass: 246.05753196
• SMILES: n12c(nc(n2)SCC#C)ncc(c1C)C(=O)C
• Canonical SMILES: Cc1c(cnc2n1nc(n2)SCC#C)C(=O)C
• InChI: InChI=1S/C11H10N4OS/c1-4-5-17-11-13-10-12-6-9(8(3)16)7(2)15(10)14-11/h1,6H,5H2,2-3H3
• InChIKey: QVRBKESQQFESET-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[7-methyl-2-(prop-2-yn-1-ylsulfanyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]ethan-1-one
• IUPAC Traditional name: 1-[7-methyl-2-(prop-2-yn-1-ylsulfanyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]ethanone
• Synonyms: 1-[7-Methyl-2-(prop-2-yn-1-ylthio)[1,2,4]-triazolo[1,5-a]pyrimidin-6-yl]ethanone

Database IDs

• MDL Number: MFCD07469693
• PubChem SID: 162026880
• PubChem CID: 7678037

CALCULATED PROPERTIES

• Acid pKa: 15.390869
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.4010695
• LogD (pH = 7.4): 1.4010696
• Log P: 1.4010696
• Molar Refractivity: 79.4917 cm^3
• Polarizability: 24.563 Å^3
• Polar Surface Area: 60.15 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false