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

• ChemBase ID: 27898
• Molecular Formular: C13H17N3S
• Molecular Mass: 247.35918
• Monoisotopic Mass: 247.11431856
• SMILES: n1(c(nnc1S)c1ccc(C(C)(C)C)cc1)C
• Canonical SMILES: CC(c1ccc(cc1)c1nnc(n1C)S)(C)C
• InChI: InChI=1S/C13H17N3S/c1-13(2,3)10-7-5-9(6-8-10)11-14-15-12(17)16(11)4/h5-8H,1-4H3,(H,15,17)
• InChIKey: WBHKPLKLHZOBRB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 175276-75-2
• MDL Number: MFCD00177225
• PubChem SID: 160991205
• PubChem CID: 702150

CALCULATED PROPERTIES

• Acid pKa: 8.239758
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.4644494
• LogD (pH = 7.4): 3.4089675
• Log P: 3.4652839
• Molar Refractivity: 85.3763 cm^3
• Polarizability: 28.659775 Å^3
• Polar Surface Area: 30.71 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: 97%