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

• ChemBase ID: 230315
• Molecular Formular: C14H16BrN3S
• Molecular Mass: 338.26594
• Monoisotopic Mass: 337.02483053
• SMILES: n1(c(nnc1S)c1ccc(cc1)Br)C1CCCCC1
• Canonical SMILES: Sc1nnc(n1C1CCCCC1)c1ccc(cc1)Br
• InChI: InChI=1S/C14H16BrN3S/c15-11-8-6-10(7-9-11)13-16-17-14(19)18(13)12-4-2-1-3-5-12/h6-9,12H,1-5H2,(H,17,19)
• InChIKey: UYOIYFDTAGFHFP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD01408839
• PubChem SID: 164286225
• PubChem CID: 781737

CALCULATED PROPERTIES

• Acid pKa: 7.6682825
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.485361
• LogD (pH = 7.4): 4.3096547
• Log P: 4.4882507
• Molar Refractivity: 95.3474 cm^3
• Polarizability: 32.5479 Å^3
• Polar Surface Area: 30.71 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.738

Product Information

• Purity: 95%