3-(1H-imidazol-1-yl)pyrazine-2-carbonitrile

• ChemBase ID: 90241
• Molecular Formular: C8H5N5
• Molecular Mass: 171.1588
• Monoisotopic Mass: 171.05449519
• SMILES: n1(c2nccnc2C#N)cncc1
• Canonical SMILES: N#Cc1nccnc1n1cncc1
• InChI: InChI=1S/C8H5N5/c9-5-7-8(12-2-1-11-7)13-4-3-10-6-13/h1-4,6H
• InChIKey: ONFDCJDKRKXFIJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1H-imidazol-1-yl)pyrazine-2-carbonitrile
• IUPAC Traditional name: 3-(imidazol-1-yl)pyrazine-2-carbonitrile
• Synonyms: 1-(3-Cyanopyrazin-2-yl)-1H-imidazole; 3-(1H-Imidazol-1-yl)pyrazine-2-carbonitrile

Database IDs

• CAS Number: 342412-44-6
• MDL Number: MFCD09414743
• PubChem SID: 162077078
• PubChem CID: 15563983

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.029191
• LogD (pH = 7.4): -0.47676915
• Log P: -0.4502
• Molar Refractivity: 55.3557 cm^3
• Polarizability: 16.825874 Å^3
• Polar Surface Area: 67.39 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful