5-ethyl-4-methyl-4H-1,2,4-triazole-3-thiol

• ChemBase ID: 27718
• Molecular Formular: C5H9N3S
• Molecular Mass: 143.21006
• Monoisotopic Mass: 143.0517183
• SMILES: n1(c(nnc1CC)S)C
• Canonical SMILES: Cn1c(CC)nnc1S
• InChI: InChI=1S/C5H9N3S/c1-3-4-6-7-5(9)8(4)2/h3H2,1-2H3,(H,7,9)
• InChIKey: FNWNVPUZNJSFKL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-ethyl-4-methyl-4H-1,2,4-triazole-3-thiol
• IUPAC Traditional name: 5-ethyl-4-methyl-1,2,4-triazole-3-thiol
• Synonyms: 5-Ethyl-4-methyl-4H-1,2,4-triazole-3-thiol

Database IDs

• CAS Number: 4418-57-9
• MDL Number: MFCD03423404
• PubChem SID: 160991025
• PubChem CID: 3829795

CALCULATED PROPERTIES

• Acid pKa: 7.8193536
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.7166108
• LogD (pH = 7.4): 0.5850909
• Log P: 0.719058
• Molar Refractivity: 40.6764 cm^3
• Polarizability: 14.709196 Å^3
• Polar Surface Area: 30.71 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 138 - 140°C
• Hydrophobicity(logP): 0.692

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%