1-{7-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl}ethan-1-one

• ChemBase ID: 61080
• Molecular Formular: C8H8N4O
• Molecular Mass: 176.17532
• Monoisotopic Mass: 176.0698109
• SMILES: n12c(ncn2)ncc(c1C)C(=O)C
• Canonical SMILES: Cc1c(cnc2n1ncn2)C(=O)C
• InChI: InChI=1S/C8H8N4O/c1-5-7(6(2)13)3-9-8-10-4-11-12(5)8/h3-4H,1-2H3
• InChIKey: KACMXSAOBZQIQW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 320416-90-8
• MDL Number: MFCD00244648
• PubChem SID: 162026821
• PubChem CID: 1480410

CALCULATED PROPERTIES

• Acid pKa: 15.42754
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.03023925
• LogD (pH = 7.4): -0.030238578
• Log P: -0.030238567
• Molar Refractivity: 59.1574 cm^3
• Polarizability: 17.07005 Å^3
• Polar Surface Area: 60.15 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false