5-(pyrazin-2-yl)-1,3,4-oxadiazol-2-amine

• ChemBase ID: 34622
• Molecular Formular: C6H5N5O
• Molecular Mass: 163.1368
• Monoisotopic Mass: 163.04940981
• SMILES: c1cncc(n1)c1oc(nn1)N
• Canonical SMILES: Nc1nnc(o1)c1cnccn1
• InChI: InChI=1S/C6H5N5O/c7-6-11-10-5(12-6)4-3-8-1-2-9-4/h1-3H,(H2,7,11)
• InChIKey: QQDRJXVMVLJNNN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(pyrazin-2-yl)-1,3,4-oxadiazol-2-amine
• IUPAC Traditional name: 5-(pyrazin-2-yl)-1,3,4-oxadiazol-2-amine
• Synonyms: 5-Pyrazin-2-yl-1,3,4-oxadiazol-2-amine; 5-(2-pyrazinyl)-1,3,4-oxadiazol-2-amine

Database IDs

• CAS Number: 717848-18-5
• MDL Number: MFCD05722375
• PubChem SID: 160997929
• PubChem CID: 25219532

CALCULATED PROPERTIES

• Acid pKa: 12.0795145
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.2147151
• LogD (pH = 7.4): -1.2147232
• Log P: -1.2147146
• Molar Refractivity: 51.5731 cm^3
• Polarizability: 15.149147 Å^3
• Polar Surface Area: 90.72 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false