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

• ChemBase ID: 253007
• Molecular Formular: C11H11N3O3S
• Molecular Mass: 265.28834
• Monoisotopic Mass: 265.05211223
• SMILES: n1(c(nnc1)SCC(=O)O)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)n1cnnc1SCC(=O)O
• InChI: InChI=1S/C11H11N3O3S/c1-17-9-4-2-8(3-5-9)14-7-12-13-11(14)18-6-10(15)16/h2-5,7H,6H2,1H3,(H,15,16)
• InChIKey: BUMBJVUIZHVAHL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 66297-67-4
• MDL Number: MFCD08691290
• PubChem SID: 164308917
• PubChem CID: 12396513

CALCULATED PROPERTIES

• Acid pKa: 3.3998525
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.6324399
• LogD (pH = 7.4): -3.0423615
• Log P: 0.3013961
• Molar Refractivity: 79.1502 cm^3
• Polarizability: 26.355581 Å^3
• Polar Surface Area: 77.24 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.672

Product Information

• Purity: 95%