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

• ChemBase ID: 235728
• Molecular Formular: C10H11N3S
• Molecular Mass: 205.27944
• Monoisotopic Mass: 205.06736837
• SMILES: n1(c(nnc1C)S)c1c(C)cccc1
• Canonical SMILES: Cc1nnc(n1c1ccccc1C)S
• InChI: InChI=1S/C10H11N3S/c1-7-5-3-4-6-9(7)13-8(2)11-12-10(13)14/h3-6H,1-2H3,(H,12,14)
• InChIKey: ONIPXWYCMCDLMP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD02854377
• PubChem SID: 164291638
• PubChem CID: 891803

CALCULATED PROPERTIES

• Acid pKa: 8.04848
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.6857204
• LogD (pH = 7.4): 1.6019135
• Log P: 1.6872
• Molar Refractivity: 71.1876 cm^3
• Polarizability: 23.132668 Å^3
• Polar Surface Area: 30.71 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 201 - 203°C
• Hydrophobicity(logP): 2.398

Product Information

• Purity: 95%