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

• ChemBase ID: 230415
• Molecular Formular: C18H25N3S
• Molecular Mass: 315.4762
• Monoisotopic Mass: 315.17691882
• SMILES: n1(c(nnc1S)c1ccc(C(C)(C)C)cc1)C1CCCCC1
• Canonical SMILES: Sc1nnc(n1C1CCCCC1)c1ccc(cc1)C(C)(C)C
• InChI: InChI=1S/C18H25N3S/c1-18(2,3)14-11-9-13(10-12-14)16-19-20-17(22)21(16)15-7-5-4-6-8-15/h9-12,15H,4-8H2,1-3H3,(H,20,22)
• InChIKey: QKYJPEVPLQIUFM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD01442041
• PubChem SID: 164286325
• PubChem CID: 742323

CALCULATED PROPERTIES

• Acid pKa: 8.303831
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 5.263831
• LogD (pH = 7.4): 5.21551
• Log P: 5.2645545
• Molar Refractivity: 106.3905 cm^3
• Polarizability: 37.150547 Å^3
• Polar Surface Area: 30.71 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Hydrophobicity(logP): 5.699

Product Information

• Purity: 95%