2-(3-methyl-1,2,4-oxadiazol-5-yl)pyrazine

• ChemBase ID: 116040
• Molecular Formular: C7H6N4O
• Molecular Mass: 162.14874
• Monoisotopic Mass: 162.05416083
• SMILES: c1(nc(no1)C)c1nccnc1
• Canonical SMILES: Cc1noc(n1)c1cnccn1
• InChI: InChI=1S/C7H6N4O/c1-5-10-7(12-11-5)6-4-8-2-3-9-6/h2-4H,1H3
• InChIKey: LKVPZFFUMXTACD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-methyl-1,2,4-oxadiazol-5-yl)pyrazine
• IUPAC Traditional name: 2-(3-methyl-1,2,4-oxadiazol-5-yl)pyrazine
• Synonyms: 2-(3-methyl-1,2,4-oxadiazol-5-yl)pyrazine

Database IDs

• MDL Number: MFCD21091825
• PubChem SID: 162100981
• PubChem CID: 21025681

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.2765578
• LogD (pH = 7.4): 0.2765581
• Log P: 0.2765581
• Molar Refractivity: 51.7143 cm^3
• Polarizability: 15.742974 Å^3
• Polar Surface Area: 64.7 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: -0.23847

Product Information

• Purity: 95+%