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

• ChemBase ID: 230377
• Molecular Formular: C19H21N3S
• Molecular Mass: 323.45514
• Monoisotopic Mass: 323.14561869
• SMILES: n1(c(nnc1S)c1ccc(C(C)(C)C)cc1)Cc1ccccc1
• Canonical SMILES: CC(c1ccc(cc1)c1nnc(n1Cc1ccccc1)S)(C)C
• InChI: InChI=1S/C19H21N3S/c1-19(2,3)16-11-9-15(10-12-16)17-20-21-18(23)22(17)13-14-7-5-4-6-8-14/h4-12H,13H2,1-3H3,(H,21,23)
• InChIKey: CTFMUFVCYIHERI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00662791
• PubChem SID: 164286287
• PubChem CID: 667599

CALCULATED PROPERTIES

• Acid pKa: 8.243717
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 5.1889377
• LogD (pH = 7.4): 5.133918
• Log P: 5.189757
• Molar Refractivity: 109.9889 cm^3
• Polarizability: 38.288406 Å^3
• Polar Surface Area: 30.71 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Hydrophobicity(logP): 5.436

Product Information

• Purity: 95%