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

• ChemBase ID: 234785
• Molecular Formular: C12H15N3OS
• Molecular Mass: 249.332
• Monoisotopic Mass: 249.09358312
• SMILES: n1(c(nnc1S)Cc1ccccc1)CCOC
• Canonical SMILES: COCCn1c(S)nnc1Cc1ccccc1
• InChI: InChI=1S/C12H15N3OS/c1-16-8-7-15-11(13-14-12(15)17)9-10-5-3-2-4-6-10/h2-6H,7-9H2,1H3,(H,14,17)
• InChIKey: AMUFUVJIBIEAFX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD04141984
• PubChem SID: 164290695
• PubChem CID: 2081071

CALCULATED PROPERTIES

• Acid pKa: 7.9314756
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.8041227
• LogD (pH = 7.4): 1.6986709
• Log P: 1.8058864
• Molar Refractivity: 71.8149 cm^3
• Polarizability: 26.821428 Å^3
• Polar Surface Area: 39.94 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.368

Product Information

• Purity: 95%