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

• ChemBase ID: 250613
• Molecular Formular: C11H14N4O2S
• Molecular Mass: 266.31946
• Monoisotopic Mass: 266.08374671
• SMILES: n1(c(nnc1COc1c(OCC)cccc1)S)N
• Canonical SMILES: CCOc1ccccc1OCc1nnc(n1N)S
• InChI: InChI=1S/C11H14N4O2S/c1-2-16-8-5-3-4-6-9(8)17-7-10-13-14-11(18)15(10)12/h3-6H,2,7,12H2,1H3,(H,14,18)
• InChIKey: HIBMYEXIYXAMAK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-5-(2-ethoxyphenoxymethyl)-4H-1,2,4-triazole-3-thiol
• IUPAC Traditional name: 4-amino-5-(2-ethoxyphenoxymethyl)-1,2,4-triazole-3-thiol
• Synonyms: 4-amino-5-[(2-ethoxyphenoxy)methyl]-4H-1,2,4-triazole-3-thiol

Database IDs

• MDL Number: MFCD07366445
• PubChem SID: 164306523
• PubChem CID: 7131285

CALCULATED PROPERTIES

• Acid pKa: 7.3091307
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.53881663
• LogD (pH = 7.4): 0.21606398
• Log P: 0.5452873
• Molar Refractivity: 74.2215 cm^3
• Polarizability: 26.966776 Å^3
• Polar Surface Area: 75.19 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.662

Product Information

• Purity: 95%