5-(2,6-dimethylphenoxymethyl)-4-phenyl-4H-1,2,4-triazole-3-thiol

• ChemBase ID: 233861
• Molecular Formular: C17H17N3OS
• Molecular Mass: 311.40138
• Monoisotopic Mass: 311.10923318
• SMILES: n1(c(nnc1COc1c(cccc1C)C)S)c1ccccc1
• Canonical SMILES: Sc1nnc(n1c1ccccc1)COc1c(C)cccc1C
• InChI: InChI=1S/C17H17N3OS/c1-12-7-6-8-13(2)16(12)21-11-15-18-19-17(22)20(15)14-9-4-3-5-10-14/h3-10H,11H2,1-2H3,(H,19,22)
• InChIKey: LWXUOBXLPCBGRG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2,6-dimethylphenoxymethyl)-4-phenyl-4H-1,2,4-triazole-3-thiol
• IUPAC Traditional name: 5-(2,6-dimethylphenoxymethyl)-4-phenyl-1,2,4-triazole-3-thiol
• Synonyms: 5-[(2,6-dimethylphenoxy)methyl]-4-phenyl-4H-1,2,4-triazole-3-thiol

Database IDs

• CAS Number: 64013-53-2
• MDL Number: MFCD04379930
• PubChem SID: 164289771
• PubChem CID: 978233

CALCULATED PROPERTIES

• Acid pKa: 7.914533
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.6563673
• LogD (pH = 7.4): 3.545829
• Log P: 3.658
• Molar Refractivity: 102.1909 cm^3
• Polarizability: 35.2539 Å^3
• Polar Surface Area: 39.94 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.315

Product Information

• Purity: 95%