2-[5-(pyrazin-2-yl)-1H-1,2,4-triazol-3-yl]aniline

• ChemBase ID: 120946
• Molecular Formular: C12H10N6
• Molecular Mass: 238.248
• Monoisotopic Mass: 238.09669435
• SMILES: n1c(n[nH]c1c1nccnc1)c1c(N)cccc1
• Canonical SMILES: Nc1ccccc1c1n[nH]c(n1)c1cnccn1
• InChI: InChI=1S/C12H10N6/c13-9-4-2-1-3-8(9)11-16-12(18-17-11)10-7-14-5-6-15-10/h1-7H,13H2,(H,16,17,18)
• InChIKey: OYUWAXFUZPBOEM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[5-(pyrazin-2-yl)-1H-1,2,4-triazol-3-yl]aniline
• IUPAC Traditional name: 2-[5-(pyrazin-2-yl)-1H-1,2,4-triazol-3-yl]aniline
• Synonyms: 2-(5-(pyrazin-2-yl)-1H-1,2,4-triazol-3-yl)aniline

Database IDs

• PubChem SID: 162215299
• PubChem CID: 46397963

CALCULATED PROPERTIES

• Acid pKa: 8.036393
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.1815526
• LogD (pH = 7.4): 1.095668
• Log P: 1.1831176
• Molar Refractivity: 89.4468 cm^3
• Polarizability: 26.16045 Å^3
• Polar Surface Area: 93.37 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true