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

• ChemBase ID: 234760
• Molecular Formular: C10H11N3S
• Molecular Mass: 205.27944
• Monoisotopic Mass: 205.06736837
• SMILES: n1(c(nnc1C)S)c1cc(ccc1)C
• Canonical SMILES: Cc1cccc(c1)n1c(C)nnc1S
• InChI: InChI=1S/C10H11N3S/c1-7-4-3-5-9(6-7)13-8(2)11-12-10(13)14/h3-6H,1-2H3,(H,12,14)
• InChIKey: WVNDBFTYKJCBNR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD04057439
• PubChem SID: 164290670
• PubChem CID: 1778809

CALCULATED PROPERTIES

• Acid pKa: 8.05144
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.6857275
• LogD (pH = 7.4): 1.6024365
• Log P: 1.6872
• Molar Refractivity: 71.1876 cm^3
• Polarizability: 23.132954 Å^3
• Polar Surface Area: 30.71 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.398

Product Information

• Purity: 95%