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

• ChemBase ID: 57726
• Molecular Formular: C9H9N3S
• Molecular Mass: 191.25286
• Monoisotopic Mass: 191.0517183
• SMILES: [nH]1c(nnc1S)c1cc(ccc1)C
• Canonical SMILES: Cc1cccc(c1)c1nnc([nH]1)S
• InChI: InChI=1S/C9H9N3S/c1-6-3-2-4-7(5-6)8-10-9(13)12-11-8/h2-5H,1H3,(H2,10,11,12,13)
• InChIKey: GKJMGRNQNUBUMM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 75218-27-8
• MDL Number: MFCD00747767; MFCD00618579
• PubChem SID: 162062489
• PubChem CID: 690371

CALCULATED PROPERTIES

• Acid pKa: 7.9686723
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.208486
• LogD (pH = 7.4): 2.0978446
• Log P: 2.2099729
• Molar Refractivity: 66.8549 cm^3
• Polarizability: 21.365227 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false