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

• ChemBase ID: 239700
• Molecular Formular: C14H13N3OS2
• Molecular Mass: 303.40252
• Monoisotopic Mass: 303.05000405
• SMILES: n1(c(nnc1S)c1sccc1)c1ccc(cc1)OCC
• Canonical SMILES: CCOc1ccc(cc1)n1c(S)nnc1c1cccs1
• InChI: InChI=1S/C14H13N3OS2/c1-2-18-11-7-5-10(6-8-11)17-13(15-16-14(17)19)12-4-3-9-20-12/h3-9H,2H2,1H3,(H,16,19)
• InChIKey: LYGWOSRFAWTPBL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD07364225
• PubChem SID: 164295610
• PubChem CID: 16637046

CALCULATED PROPERTIES

• Acid pKa: 7.8120046
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.6360364
• LogD (pH = 7.4): 2.5006402
• Log P: 2.6381
• Molar Refractivity: 104.909 cm^3
• Polarizability: 32.89564 Å^3
• Polar Surface Area: 39.94 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.486

Product Information

• Purity: 95%