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

• ChemBase ID: 231055
• Molecular Formular: C18H18BrN3S
• Molecular Mass: 388.32462
• Monoisotopic Mass: 387.04048059
• SMILES: n1(c(nnc1S)c1ccc(C(C)(C)C)cc1)c1ccc(cc1)Br
• Canonical SMILES: Brc1ccc(cc1)n1c(S)nnc1c1ccc(cc1)C(C)(C)C
• InChI: InChI=1S/C18H18BrN3S/c1-18(2,3)13-6-4-12(5-7-13)16-20-21-17(23)22(16)15-10-8-14(19)9-11-15/h4-11H,1-3H3,(H,21,23)
• InChIKey: UJIFAUVCTHDFTJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00883957
• PubChem SID: 164286965
• PubChem CID: 1639553

CALCULATED PROPERTIES

• Acid pKa: 7.8040347
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 5.549771
• LogD (pH = 7.4): 5.4122868
• Log P: 5.5519
• Molar Refractivity: 123.096 cm^3
• Polarizability: 39.80642 Å^3
• Polar Surface Area: 30.71 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Hydrophobicity(logP): 6.42

Product Information

• Purity: 95%