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

• ChemBase ID: 230266
• Molecular Formular: C19H21N3S
• Molecular Mass: 323.45514
• Monoisotopic Mass: 323.14561869
• SMILES: n1(c(nnc1S)c1ccc(cc1)C)c1ccc(cc1)CCCC
• Canonical SMILES: CCCCc1ccc(cc1)n1c(S)nnc1c1ccc(cc1)C
• InChI: InChI=1S/C19H21N3S/c1-3-4-5-15-8-12-17(13-9-15)22-18(20-21-19(22)23)16-10-6-14(2)7-11-16/h6-13H,3-5H2,1-2H3,(H,21,23)
• InChIKey: TWRXEBAVSNHNNW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-butylphenyl)-5-(4-methylphenyl)-4H-1,2,4-triazole-3-thiol
• IUPAC Traditional name: 4-(4-butylphenyl)-5-(4-methylphenyl)-1,2,4-triazole-3-thiol
• Synonyms: 4-(4-Butyl-phenyl)-5-p-tolyl-4H-[1,2,4]triazole-3-thiol

Database IDs

• MDL Number: MFCD03476827
• PubChem SID: 164286176
• PubChem CID: 2346925

CALCULATED PROPERTIES

• Acid pKa: 8.195562
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 5.2553105
• LogD (pH = 7.4): 5.1936455
• Log P: 5.2562
• Molar Refractivity: 120.6927 cm^3
• Polarizability: 38.996975 Å^3
• Polar Surface Area: 30.71 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Hydrophobicity(logP): 6.313

Product Information

• Purity: 95%