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

• ChemBase ID: 234235
• Molecular Formular: C18H17N3O3S
• Molecular Mass: 355.41088
• Monoisotopic Mass: 355.09906242
• SMILES: n1(c(nnc1COc1c(C)cccc1)SCC(=O)O)c1ccccc1
• Canonical SMILES: OC(=O)CSc1nnc(n1c1ccccc1)COc1ccccc1C
• InChI: InChI=1S/C18H17N3O3S/c1-13-7-5-6-10-15(13)24-11-16-19-20-18(25-12-17(22)23)21(16)14-8-3-2-4-9-14/h2-10H,11-12H2,1H3,(H,22,23)
• InChIKey: PJCHXSIPRHAODA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD02228337
• PubChem SID: 164290145
• PubChem CID: 1076906

CALCULATED PROPERTIES

• Acid pKa: 3.5492895
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.0304554
• LogD (pH = 7.4): -0.47800347
• Log P: 2.9791
• Molar Refractivity: 108.131 cm^3
• Polarizability: 37.677807 Å^3
• Polar Surface Area: 77.24 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.854

Product Information

• Purity: 95%