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

• ChemBase ID: 246957
• Molecular Formular: C10H12N4OS
• Molecular Mass: 236.29348
• Monoisotopic Mass: 236.07318202
• SMILES: n1(c(nnc1S)c1ccc(cc1)OCC)N
• Canonical SMILES: CCOc1ccc(cc1)c1nnc(n1N)S
• InChI: InChI=1S/C10H12N4OS/c1-2-15-8-5-3-7(4-6-8)9-12-13-10(16)14(9)11/h3-6H,2,11H2,1H3,(H,13,16)
• InChIKey: XYCKNRBDYPLFBQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-5-(4-ethoxyphenyl)-4H-1,2,4-triazole-3-thiol
• IUPAC Traditional name: 4-amino-5-(4-ethoxyphenyl)-1,2,4-triazole-3-thiol
• Synonyms: 4-amino-5-(4-ethoxyphenyl)-4H-1,2,4-triazole-3-thiol

Database IDs

• MDL Number: MFCD06655372
• PubChem SID: 164302867
• PubChem CID: 4961992

CALCULATED PROPERTIES

• Acid pKa: 7.603497
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.92675817
• LogD (pH = 7.4): 0.72906506
• Log P: 0.93008924
• Molar Refractivity: 78.9203 cm^3
• Polarizability: 25.089804 Å^3
• Polar Surface Area: 65.96 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 209 - 211°C
• Hydrophobicity(logP): 2.39

Product Information

• Purity: 95%