5-(3-methylphenoxymethyl)-4-phenyl-4H-1,2,4-triazole-3-thiol

• ChemBase ID: 16414
• Molecular Formular: C16H15N3OS
• Molecular Mass: 297.3748
• Monoisotopic Mass: 297.09358312
• SMILES: n1(c(COc2cc(ccc2)C)nnc1S)c1ccccc1
• Canonical SMILES: Cc1cccc(c1)OCc1nnc(n1c1ccccc1)S
• InChI: InChI=1S/C16H15N3OS/c1-12-6-5-9-14(10-12)20-11-15-17-18-16(21)19(15)13-7-3-2-4-8-13/h2-10H,11H2,1H3,(H,18,21)
• InChIKey: XKRZKPKIARXFOM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(3-methylphenoxymethyl)-4-phenyl-4H-1,2,4-triazole-3-thiol
• IUPAC Traditional name: 5-(3-methylphenoxymethyl)-4-phenyl-1,2,4-triazole-3-thiol
• Synonyms: 4-Phenyl-5-m-tolyloxymethyl-4H-[1,2,4]triazole-3-thiol

Database IDs

• MDL Number: MFCD00618582
• PubChem SID: 160979721
• PubChem CID: 767150

CALCULATED PROPERTIES

• Acid pKa: 7.8442674
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.1888833
• LogD (pH = 7.4): 3.0617733
• Log P: 3.1908
• Molar Refractivity: 97.1497 cm^3
• Polarizability: 33.486156 Å^3
• Polar Surface Area: 39.94 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false