4-ethyl-5-sulfanyl-4H-1,2,4-triazol-3-ol

• ChemBase ID: 240865
• Molecular Formular: C4H7N3OS
• Molecular Mass: 145.18288
• Monoisotopic Mass: 145.03098286
• SMILES: n1(c(nnc1O)S)CC
• Canonical SMILES: CCn1c(O)nnc1S
• InChI: InChI=1S/C4H7N3OS/c1-2-7-3(8)5-6-4(7)9/h2H2,1H3,(H,5,8)(H,6,9)
• InChIKey: DKTYXICXRGSHFV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-ethyl-5-sulfanyl-4H-1,2,4-triazol-3-ol
• IUPAC Traditional name: 4-ethyl-5-sulfanyl-1,2,4-triazol-3-ol
• Synonyms: 4-ethyl-5-mercapto-4H-1,2,4-triazol-3-ol

Database IDs

• MDL Number: MFCD06363459
• PubChem SID: 164296775
• PubChem CID: 2554469

CALCULATED PROPERTIES

• Acid pKa: 7.378811
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.62744457
• LogD (pH = 7.4): 0.3303233
• Log P: 0.63295
• Molar Refractivity: 37.8116 cm^3
• Polarizability: 13.616558 Å^3
• Polar Surface Area: 50.94 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 182 - 184°C
• Hydrophobicity(logP): 1.03

Product Information

• Purity: 95%