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

• ChemBase ID: 57729
• Molecular Formular: C9H9N3S
• Molecular Mass: 191.25286
• Monoisotopic Mass: 191.0517183
• SMILES: [nH]1c(nnc1S)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)c1nnc([nH]1)S
• InChI: InChI=1S/C9H9N3S/c1-6-2-4-7(5-3-6)8-10-9(13)12-11-8/h2-5H,1H3,(H2,10,11,12,13)
• InChIKey: DEVMOFPQIPHPDM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 64310-34-5
• MDL Number: MFCD00829216
• PubChem SID: 162062492
• PubChem CID: 689102

CALCULATED PROPERTIES

• Acid pKa: 8.527434
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.9006941
• LogD (pH = 7.4): 2.8705812
• Log P: 2.901095
• Molar Refractivity: 67.0181 cm^3
• Polarizability: 21.362267 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.334

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%