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

• ChemBase ID: 27831
• Molecular Formular: C10H11N3S
• Molecular Mass: 205.27944
• Monoisotopic Mass: 205.06736837
• SMILES: n1(c(nnc1S)c1cc(ccc1)C)C
• Canonical SMILES: Cc1cccc(c1)c1nnc(n1C)S
• InChI: InChI=1S/C10H11N3S/c1-7-4-3-5-8(6-7)9-11-12-10(14)13(9)2/h3-6H,1-2H3,(H,12,14)
• InChIKey: AGSMLYNSNAEUPT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 333313-78-3
• MDL Number: MFCD02228635
• PubChem SID: 160991138
• PubChem CID: 846581

CALCULATED PROPERTIES

• Acid pKa: 8.130531
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.4326015
• LogD (pH = 7.4): 2.362587
• Log P: 2.433649
• Molar Refractivity: 71.7516 cm^3
• Polarizability: 23.128084 Å^3
• Polar Surface Area: 30.71 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false