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

• ChemBase ID: 239686
• Molecular Formular: C13H11N5S
• Molecular Mass: 269.32494
• Monoisotopic Mass: 269.07351638
• SMILES: n1(c(nnc1S)c1nccnc1)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)n1c(S)nnc1c1nccnc1
• InChI: InChI=1S/C13H11N5S/c1-9-2-4-10(5-3-9)18-12(16-17-13(18)19)11-8-14-6-7-15-11/h2-8H,1H3,(H,17,19)
• InChIKey: QBOIIPXQBZTQPB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD04198486
• PubChem SID: 164295596
• PubChem CID: 934282

CALCULATED PROPERTIES

• Acid pKa: 7.7263107
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.3728955
• LogD (pH = 7.4): 1.2132868
• Log P: 1.3754
• Molar Refractivity: 97.1627 cm^3
• Polarizability: 29.862976 Å^3
• Polar Surface Area: 56.49 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.411

Product Information

• Purity: 95%