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

• ChemBase ID: 268581
• Molecular Formular: C9H9N3O2S2
• Molecular Mass: 255.31666
• Monoisotopic Mass: 255.01361854
• SMILES: n1(c(nnc1SCC(=O)O)c1sccc1)C
• Canonical SMILES: OC(=O)CSc1nnc(n1C)c1cccs1
• InChI: InChI=1S/C9H9N3O2S2/c1-12-8(6-3-2-4-15-6)10-11-9(12)16-5-7(13)14/h2-4H,5H2,1H3,(H,13,14)
• InChIKey: PMGRDLPMNWUUHO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00665769
• PubChem SID: 164324491
• PubChem CID: 860468

CALCULATED PROPERTIES

• Acid pKa: 4.257258
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.13396516
• LogD (pH = 7.4): -1.594954
• Log P: 1.3990351
• Molar Refractivity: 74.5816 cm^3
• Polarizability: 24.31257 Å^3
• Polar Surface Area: 68.01 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 205 - 207°C
• Hydrophobicity(logP): 0.931

Product Information

• Purity: 95%