4-ethyl-5-(pyrazin-2-yl)-4H-1,2,4-triazole-3-thiol

• ChemBase ID: 239682
• Molecular Formular: C8H9N5S
• Molecular Mass: 207.25556
• Monoisotopic Mass: 207.05786631
• SMILES: n1(c(nnc1S)c1nccnc1)CC
• Canonical SMILES: CCn1c(S)nnc1c1cnccn1
• InChI: InChI=1S/C8H9N5S/c1-2-13-7(11-12-8(13)14)6-5-9-3-4-10-6/h3-5H,2H2,1H3,(H,12,14)
• InChIKey: XXPRXVAPLPBSTB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-ethyl-5-(pyrazin-2-yl)-4H-1,2,4-triazole-3-thiol
• IUPAC Traditional name: 4-ethyl-5-(pyrazin-2-yl)-1,2,4-triazole-3-thiol
• Synonyms: 4-ethyl-5-(pyrazin-2-yl)-4H-1,2,4-triazole-3-thiol

Database IDs

• MDL Number: MFCD07364220
• PubChem SID: 164295592
• PubChem CID: 16637043

CALCULATED PROPERTIES

• Acid pKa: 7.5160675
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.2235233
• LogD (pH = 7.4): -0.0070376615
• Log P: 0.22754106
• Molar Refractivity: 66.7732 cm^3
• Polarizability: 21.433434 Å^3
• Polar Surface Area: 56.49 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.361

Product Information

• Purity: 95%