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

• ChemBase ID: 123440
• Molecular Formular: C8H7N5O2
• Molecular Mass: 205.17348
• Monoisotopic Mass: 205.05997449
• SMILES: c1(nc([nH]n1)CC(=O)O)c1nccnc1
• Canonical SMILES: OC(=O)Cc1[nH]nc(n1)c1cnccn1
• InChI: InChI=1S/C8H7N5O2/c14-7(15)3-6-11-8(13-12-6)5-4-9-1-2-10-5/h1-2,4H,3H2,(H,14,15)(H,11,12,13)
• InChIKey: BDTVHYSORIAENK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162217793
• PubChem CID: 39032840

CALCULATED PROPERTIES

• Acid pKa: 3.36475
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -2.1684737
• LogD (pH = 7.4): -3.5278118
• Log P: -0.04453314
• Molar Refractivity: 60.4296 cm^3
• Polarizability: 19.044722 Å^3
• Polar Surface Area: 104.65 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true