5-(2-methoxyphenyl)-4-(2-phenylethyl)-4H-1,2,4-triazole-3-thiol

• ChemBase ID: 230351
• Molecular Formular: C17H17N3OS
• Molecular Mass: 311.40138
• Monoisotopic Mass: 311.10923318
• SMILES: n1(c(nnc1S)c1c(OC)cccc1)CCc1ccccc1
• Canonical SMILES: COc1ccccc1c1nnc(n1CCc1ccccc1)S
• InChI: InChI=1S/C17H17N3OS/c1-21-15-10-6-5-9-14(15)16-18-19-17(22)20(16)12-11-13-7-3-2-4-8-13/h2-10H,11-12H2,1H3,(H,19,22)
• InChIKey: AMLRVUFHSYKQIL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2-methoxyphenyl)-4-(2-phenylethyl)-4H-1,2,4-triazole-3-thiol
• IUPAC Traditional name: 5-(2-methoxyphenyl)-4-(2-phenylethyl)-1,2,4-triazole-3-thiol
• Synonyms: 5-(2-Methoxy-phenyl)-4-phenethyl-4H-[1,2,4]triazole-3-thiol

Database IDs

• MDL Number: MFCD03653060
• PubChem SID: 164286261
• PubChem CID: 2375955

CALCULATED PROPERTIES

• Acid pKa: 8.039668
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.7744486
• LogD (pH = 7.4): 3.6897614
• Log P: 3.7756908
• Molar Refractivity: 102.5412 cm^3
• Polarizability: 35.25247 Å^3
• Polar Surface Area: 39.94 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 87 - 89°C
• Hydrophobicity(logP): 3.435

Product Information

• Purity: 95%