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

• ChemBase ID: 234050
• Molecular Formular: C16H15N3OS
• Molecular Mass: 297.3748
• Monoisotopic Mass: 297.09358312
• SMILES: n1(c(nnc1COc1c(C)cccc1)S)c1ccccc1
• Canonical SMILES: Cc1ccccc1OCc1nnc(n1c1ccccc1)S
• InChI: InChI=1S/C16H15N3OS/c1-12-7-5-6-10-14(12)20-11-15-17-18-16(21)19(15)13-8-3-2-4-9-13/h2-10H,11H2,1H3,(H,18,21)
• InChIKey: SQFPWKNPZIGKGW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00299245
• PubChem SID: 164289960
• PubChem CID: 726013

CALCULATED PROPERTIES

• Acid pKa: 7.8495274
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.1889062
• LogD (pH = 7.4): 3.0631058
• Log P: 3.1908
• Molar Refractivity: 97.1497 cm^3
• Polarizability: 33.487022 Å^3
• Polar Surface Area: 39.94 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.816

Product Information

• Purity: 95%