5-tert-butyl-4H-1,2,4-triazole-3-thiol

• ChemBase ID: 71620
• Molecular Formular: C6H11N3S
• Molecular Mass: 157.23664
• Monoisotopic Mass: 157.06736837
• SMILES: [nH]1c(nnc1S)C(C)(C)C
• Canonical SMILES: CC(c1nnc([nH]1)S)(C)C
• InChI: InChI=1S/C6H11N3S/c1-6(2,3)4-7-5(10)9-8-4/h1-3H3,(H2,7,8,9,10)
• InChIKey: HKLNUWXQCMKCNX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-tert-butyl-4H-1,2,4-triazole-3-thiol
• IUPAC Traditional name: 5-tert-butyl-4H-1,2,4-triazole-3-thiol
• Synonyms: 5-tert-Butyl-4H-1,2,4-triazole-3-thiol

Database IDs

• CAS Number: 38449-51-3
• MDL Number: MFCD00177195
• PubChem SID: 162037098
• PubChem CID: 2743067

CALCULATED PROPERTIES

• Acid pKa: 7.918873
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.5924366
• LogD (pH = 7.4): 1.4823024
• Log P: 1.5943825
• Molar Refractivity: 44.8552 cm^3
• Polarizability: 16.622414 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.33

Safety Information

• Storage Warning: IRRITANT

Product Information

• Purity: 95%