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

• ChemBase ID: 230290
• Molecular Formular: C17H17N3S
• Molecular Mass: 295.40198
• Monoisotopic Mass: 295.11431856
• SMILES: n1(c(nnc1S)Cc1ccccc1)c1c(cc(cc1)C)C
• Canonical SMILES: Cc1ccc(c(c1)C)n1c(S)nnc1Cc1ccccc1
• InChI: InChI=1S/C17H17N3S/c1-12-8-9-15(13(2)10-12)20-16(18-19-17(20)21)11-14-6-4-3-5-7-14/h3-10H,11H2,1-2H3,(H,19,21)
• InChIKey: XUPOZVFXHIGJQT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-benzyl-4-(2,4-dimethylphenyl)-4H-1,2,4-triazole-3-thiol
• IUPAC Traditional name: 5-benzyl-4-(2,4-dimethylphenyl)-1,2,4-triazole-3-thiol
• Synonyms: 5-Benzyl-4-(2,4-dimethyl-phenyl)-4H-[1,2,4]triazole-3-thiol

Database IDs

• MDL Number: MFCD02246717
• PubChem SID: 164286200
• PubChem CID: 2356955

CALCULATED PROPERTIES

• Acid pKa: 8.124563
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.9986792
• LogD (pH = 7.4): 3.9270728
• Log P: 3.9998
• Molar Refractivity: 100.9507 cm^3
• Polarizability: 34.51913 Å^3
• Polar Surface Area: 30.71 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.465

Product Information

• Purity: 95%