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

• ChemBase ID: 230297
• Molecular Formular: C17H17N3OS
• Molecular Mass: 311.40138
• Monoisotopic Mass: 311.10923318
• SMILES: n1(c(nnc1S)Cc1ccccc1)c1ccc(cc1)OCC
• Canonical SMILES: CCOc1ccc(cc1)n1c(S)nnc1Cc1ccccc1
• InChI: InChI=1S/C17H17N3OS/c1-2-21-15-10-8-14(9-11-15)20-16(18-19-17(20)22)12-13-6-4-3-5-7-13/h3-11H,2,12H2,1H3,(H,19,22)
• InChIKey: JLHGCWSCKHHSEX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03479997
• PubChem SID: 164286207
• PubChem CID: 1778815

CALCULATED PROPERTIES

• Acid pKa: 7.9077067
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.1534321
• LogD (pH = 7.4): 3.0414784
• Log P: 3.1552
• Molar Refractivity: 102.0801 cm^3
• Polarizability: 35.32517 Å^3
• Polar Surface Area: 39.94 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.974

Product Information

• Purity: 95%