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

• ChemBase ID: 230009
• Molecular Formular: C16H14BrN3S
• Molecular Mass: 360.27146
• Monoisotopic Mass: 359.00918046
• SMILES: n1(c(nnc1S)c1ccc(cc1)Br)c1cc(cc(c1)C)C
• Canonical SMILES: Brc1ccc(cc1)c1nnc(n1c1cc(C)cc(c1)C)S
• InChI: InChI=1S/C16H14BrN3S/c1-10-7-11(2)9-14(8-10)20-15(18-19-16(20)21)12-3-5-13(17)6-4-12/h3-9H,1-2H3,(H,19,21)
• InChIKey: KNNDKNBGIOTTSF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD02725625
• PubChem SID: 164285919
• PubChem CID: 2384535

CALCULATED PROPERTIES

• Acid pKa: 7.7417355
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.856652
• LogD (pH = 7.4): 4.701673
• Log P: 4.8591
• Molar Refractivity: 114.5125 cm^3
• Polarizability: 36.05734 Å^3
• Polar Surface Area: 30.71 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 5.589

Product Information

• Purity: 95%