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

• ChemBase ID: 11267
• Molecular Formular: C13H15N3O2S
• Molecular Mass: 277.3421
• Monoisotopic Mass: 277.08849774
• SMILES: n1(c(nnc1SCC(=O)O)c1cc(ccc1)C)CC
• Canonical SMILES: CCn1c(SCC(=O)O)nnc1c1cccc(c1)C
• InChI: InChI=1S/C13H15N3O2S/c1-3-16-12(10-6-4-5-9(2)7-10)14-15-13(16)19-8-11(17)18/h4-7H,3,8H2,1-2H3,(H,17,18)
• InChIKey: DTNRMUCNAHRQKI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[4-ethyl-5-(3-methylphenyl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetic acid
• IUPAC Traditional name: {[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl}acetic acid
• Synonyms: (4-Ethyl-5-m-tolyl-4H-[1,2,4]triazol-3-yl-sulfanyl)acetic acid; {[4-ethyl-5-(3-methylphenyl)-4H-1,2,4-triazol-3-yl]thio}acetic acid

Database IDs

• CAS Number: 338428-44-7
• MDL Number: MFCD02733265
• PubChem SID: 160974574
• PubChem CID: 767258

CALCULATED PROPERTIES

• Acid pKa: 3.8912551
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.87538594
• LogD (pH = 7.4): -0.72731805
• Log P: 2.4921165
• Molar Refractivity: 87.4815 cm^3
• Polarizability: 29.170134 Å^3
• Polar Surface Area: 68.01 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 281 - 283°C
• Hydrophobicity(logP): 1.908

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%