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

• ChemBase ID: 74147
• Molecular Formular: C15H13N3OS
• Molecular Mass: 283.34822
• Monoisotopic Mass: 283.07793305
• SMILES: n1c(c2c(cccc2)OC)n(c2ccccc2)c(n1)S
• Canonical SMILES: COc1ccccc1c1nnc(n1c1ccccc1)S
• InChI: InChI=1S/C15H13N3OS/c1-19-13-10-6-5-9-12(13)14-16-17-15(20)18(14)11-7-3-2-4-8-11/h2-10H,1H3,(H,17,20)
• InChIKey: QFYMYTCWMJUZSY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2-methoxyphenyl)-4-phenyl-4H-1,2,4-triazole-3-thiol
• IUPAC Traditional name: 5-(2-methoxyphenyl)-4-phenyl-1,2,4-triazole-3-thiol
• Synonyms: 3-(2-Methoxyphenyl)-4-phenyl-1,2,4-triazole-5-thiol; 5-(2-methoxyphenyl)-4-phenyl-4H-1,2,4-triazole-3-thiol

Database IDs

• CAS Number: 90429-14-4
• MDL Number: MFCD00831713
• PubChem SID: 162039066
• PubChem CID: 660816

CALCULATED PROPERTIES

• Acid pKa: 7.9857807
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.8788023
• LogD (pH = 7.4): 2.7831378
• Log P: 2.8802
• Molar Refractivity: 103.2705 cm^3
• Polarizability: 32.416603 Å^3
• Polar Surface Area: 39.94 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 254-255°C
• Hydrophobicity(logP): 3.222

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95%