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

• ChemBase ID: 239689
• Molecular Formular: C13H11N5OS
• Molecular Mass: 285.32434
• Monoisotopic Mass: 285.068431
• SMILES: n1(c(nnc1S)c1nccnc1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)n1c(S)nnc1c1nccnc1
• InChI: InChI=1S/C13H11N5OS/c1-19-10-4-2-9(3-5-10)18-12(16-17-13(18)20)11-8-14-6-7-15-11/h2-8H,1H3,(H,17,20)
• InChIKey: FQVOLPMKOZHTMO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD04026778
• PubChem SID: 164295599
• PubChem CID: 937249

CALCULATED PROPERTIES

• Acid pKa: 7.53177
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.65159005
• LogD (pH = 7.4): 0.42428607
• Log P: 0.6555
• Molar Refractivity: 98.5847 cm^3
• Polarizability: 30.608047 Å^3
• Polar Surface Area: 65.72 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.89

Product Information

• Purity: 95%