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

• ChemBase ID: 231072
• Molecular Formular: C22H19N3O2S
• Molecular Mass: 389.47016
• Monoisotopic Mass: 389.11979786
• SMILES: n1(c(nnc1COc1c(c2ccccc2)cccc1)S)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1n1c(COc2ccccc2c2ccccc2)nnc1S
• InChI: InChI=1S/C22H19N3O2S/c1-26-20-14-8-6-12-18(20)25-21(23-24-22(25)28)15-27-19-13-7-5-11-17(19)16-9-3-2-4-10-16/h2-14H,15H2,1H3,(H,24,28)
• InChIKey: QNLXBWZZWVTYKI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-methoxyphenyl)-5-(2-phenylphenoxymethyl)-4H-1,2,4-triazole-3-thiol
• IUPAC Traditional name: 4-(2-methoxyphenyl)-5-(2-phenylphenoxymethyl)-1,2,4-triazole-3-thiol
• Synonyms: 5-(Biphenyl-2-yloxymethyl)-4-(2-methoxy-phenyl)-4H-[1,2,4]triazole-3-thiol

Database IDs

• MDL Number: MFCD03956555
• PubChem SID: 164286982
• PubChem CID: 2389293

CALCULATED PROPERTIES

• Acid pKa: 7.8061967
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.1532097
• LogD (pH = 7.4): 4.016274
• Log P: 4.1553
• Molar Refractivity: 123.7079 cm^3
• Polarizability: 45.230236 Å^3
• Polar Surface Area: 49.17 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.623

Product Information

• Purity: 95%