2-(1H-1,2,4-triazol-5-yl)pyrazine

• ChemBase ID: 71922
• Molecular Formular: C6H5N5
• Molecular Mass: 147.1374
• Monoisotopic Mass: 147.05449519
• SMILES: c1(ncn[nH]1)c1nccnc1
• Canonical SMILES: c1cnc(cn1)c1ncn[nH]1
• InChI: InChI=1S/C6H5N5/c1-2-8-5(3-7-1)6-9-4-10-11-6/h1-4H,(H,9,10,11)
• InChIKey: UVERQPQFEHVFEB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1H-1,2,4-triazol-5-yl)pyrazine
• IUPAC Traditional name: 2-(2H-1,2,4-triazol-3-yl)pyrazine
• Synonyms: 2-(1H-1,2,4-Triazol-5-yl)pyrazine

Database IDs

• PubChem SID: 162103794
• PubChem CID: 12145987

CALCULATED PROPERTIES

• Acid pKa: 7.33468
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.43996838
• LogD (pH = 7.4): -0.7565617
• Log P: -0.4338141
• Molar Refractivity: 49.3353 cm^3
• Polarizability: 14.758302 Å^3
• Polar Surface Area: 67.35 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT