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

• ChemBase ID: 239769
• Molecular Formular: C17H15N3O3S
• Molecular Mass: 341.3843
• Monoisotopic Mass: 341.08341236
• SMILES: n1(c(nnc1COc1ccccc1)SCC(=O)O)c1ccccc1
• Canonical SMILES: OC(=O)CSc1nnc(n1c1ccccc1)COc1ccccc1
• InChI: InChI=1S/C17H15N3O3S/c21-16(22)12-24-17-19-18-15(11-23-14-9-5-2-6-10-14)20(17)13-7-3-1-4-8-13/h1-10H,11-12H2,(H,21,22)
• InChIKey: YPYYQRMPSLYSNZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD01408775
• PubChem SID: 164295679
• PubChem CID: 373871

CALCULATED PROPERTIES

• Lipinski's Rule of Five: true
• Acid pKa: 3.5392146
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.5534524
• LogD (pH = 7.4): -0.94924337
• Log P: 2.5119
• Molar Refractivity: 103.0898 cm^3
• Polarizability: 35.913902 Å^3
• Polar Surface Area: 77.24 Å^2
• Rotatable Bonds: 7

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.705

Product Information

• Purity: 95%