5-(2-ethoxyphenyl)-4H-1,2,4-triazole-3-thiol

• ChemBase ID: 12556
• Molecular Formular: C10H11N3OS
• Molecular Mass: 221.27884
• Monoisotopic Mass: 221.06228299
• SMILES: c1ccc(c(c1)c1[nH]c(nn1)S)OCC
• Canonical SMILES: CCOc1ccccc1c1nnc([nH]1)S
• InChI: InChI=1S/C10H11N3OS/c1-2-14-8-6-4-3-5-7(8)9-11-10(15)13-12-9/h3-6H,2H2,1H3,(H2,11,12,13,15)
• InChIKey: DAAVINWNKVQDMO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2-ethoxyphenyl)-4H-1,2,4-triazole-3-thiol
• IUPAC Traditional name: 5-(2-ethoxyphenyl)-4H-1,2,4-triazole-3-thiol
• Synonyms: 5-(2-Ethoxy-phenyl)-4H-[1,2,4]triazole-3-thiol

Database IDs

• CAS Number: 19982-35-5
• MDL Number: MFCD00455404
• PubChem SID: 160975863
• PubChem CID: 818062

CALCULATED PROPERTIES

• Acid pKa: 7.7378917
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.8932714
• LogD (pH = 7.4): 1.7006822
• Log P: 1.8956883
• Molar Refractivity: 73.0255 cm^3
• Polarizability: 23.959684 Å^3
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false