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

• ChemBase ID: 230201
• Molecular Formular: C18H16N4OS
• Molecular Mass: 336.41084
• Monoisotopic Mass: 336.10448215
• SMILES: c1(n(c(nn1)S)c1ccc(cc1)OCC)c1c[nH]c2c1cccc2
• Canonical SMILES: CCOc1ccc(cc1)n1c(S)nnc1c1c[nH]c2c1cccc2
• InChI: InChI=1S/C18H16N4OS/c1-2-23-13-9-7-12(8-10-13)22-17(20-21-18(22)24)15-11-19-16-6-4-3-5-14(15)16/h3-11,19H,2H2,1H3,(H,21,24)
• InChIKey: MGJNVHFYOJBWTC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03955631
• PubChem SID: 164286111
• PubChem CID: 5627712

CALCULATED PROPERTIES

• Acid pKa: 8.094726
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.323006
• LogD (pH = 7.4): 3.2466636
• Log P: 3.3241
• Molar Refractivity: 119.1056 cm^3
• Polarizability: 39.497578 Å^3
• Polar Surface Area: 55.73 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.441

Product Information

• Purity: 95%