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

• ChemBase ID: 232218
• Molecular Formular: C14H8BrCl2N3S
• Molecular Mass: 401.10842
• Monoisotopic Mass: 398.89993563
• SMILES: n1(c(nnc1S)c1c(Br)cccc1)c1cc(c(cc1)Cl)Cl
• Canonical SMILES: Sc1nnc(n1c1ccc(c(c1)Cl)Cl)c1ccccc1Br
• InChI: InChI=1S/C14H8BrCl2N3S/c15-10-4-2-1-3-9(10)13-18-19-14(21)20(13)8-5-6-11(16)12(17)7-8/h1-7H,(H,19,21)
• InChIKey: IWWIXUFEDSMKOV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD04606965
• PubChem SID: 164288128
• PubChem CID: 2442305

CALCULATED PROPERTIES

• Acid pKa: 7.012498
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.947907
• LogD (pH = 7.4): 4.4528437
• Log P: 4.9607
• Molar Refractivity: 114.0397 cm^3
• Polarizability: 36.40119 Å^3
• Polar Surface Area: 30.71 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.449

Product Information

• Purity: 95%