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

• ChemBase ID: 239684
• Molecular Formular: C12H9N5S
• Molecular Mass: 255.29836
• Monoisotopic Mass: 255.05786631
• SMILES: n1(c(nnc1S)c1nccnc1)c1ccccc1
• Canonical SMILES: Sc1nnc(n1c1ccccc1)c1cnccn1
• InChI: InChI=1S/C12H9N5S/c18-12-16-15-11(10-8-13-6-7-14-10)17(12)9-4-2-1-3-5-9/h1-8H,(H,16,18)
• InChIKey: XOOAGBKDTUZPRC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD02258400
• PubChem SID: 164295594
• PubChem CID: 3005521

CALCULATED PROPERTIES

• Acid pKa: 7.6599555
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.90528446
• LogD (pH = 7.4): 0.72463083
• Log P: 0.9082
• Molar Refractivity: 92.1215 cm^3
• Polarizability: 28.099152 Å^3
• Polar Surface Area: 56.49 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.912

Product Information

• Purity: 95%