2-{[5-(2,6-dimethylphenoxymethyl)-4-phenyl-4H-1,2,4-triazol-3-yl]sulfanyl}acetic acid

• ChemBase ID: 232832
• Molecular Formular: C19H19N3O3S
• Molecular Mass: 369.43746
• Monoisotopic Mass: 369.11471248
• SMILES: n1(c(nnc1COc1c(cccc1C)C)SCC(=O)O)c1ccccc1
• Canonical SMILES: OC(=O)CSc1nnc(n1c1ccccc1)COc1c(C)cccc1C
• InChI: InChI=1S/C19H19N3O3S/c1-13-7-6-8-14(2)18(13)25-11-16-20-21-19(26-12-17(23)24)22(16)15-9-4-3-5-10-15/h3-10H,11-12H2,1-2H3,(H,23,24)
• InChIKey: HWWPQIBEGXKCRW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[5-(2,6-dimethylphenoxymethyl)-4-phenyl-4H-1,2,4-triazol-3-yl]sulfanyl}acetic acid
• IUPAC Traditional name: {[5-(2,6-dimethylphenoxymethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl}acetic acid
• Synonyms: ({5-[(2,6-dimethylphenoxy)methyl]-4-phenyl-4H-1,2,4-triazol-3-yl}thio)acetic acid

Database IDs

• CAS Number: 64013-61-2
• MDL Number: MFCD04627354
• PubChem SID: 164288742
• PubChem CID: 3669486

CALCULATED PROPERTIES

• Acid pKa: 3.5593832
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.5074778
• LogD (pH = 7.4): -0.006699541
• Log P: 3.4463
• Molar Refractivity: 113.1722 cm^3
• Polarizability: 39.44198 Å^3
• Polar Surface Area: 77.24 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.353

Product Information

• Purity: 95%