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

• ChemBase ID: 233316
• Molecular Formular: C13H15N3O2S
• Molecular Mass: 277.3421
• Monoisotopic Mass: 277.08849774
• SMILES: n1(c(nnc1SCC(=O)O)c1c(C)cccc1)CC
• Canonical SMILES: CCn1c(SCC(=O)O)nnc1c1ccccc1C
• InChI: InChI=1S/C13H15N3O2S/c1-3-16-12(10-7-5-4-6-9(10)2)14-15-13(16)19-8-11(17)18/h4-7H,3,8H2,1-2H3,(H,17,18)
• InChIKey: FUJOXKPOSMNFOS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03429376
• PubChem SID: 164289226
• PubChem CID: 860284

CALCULATED PROPERTIES

• Acid pKa: 4.0713773
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.049269
• LogD (pH = 7.4): -0.6256818
• Log P: 2.4921165
• Molar Refractivity: 87.4815 cm^3
• Polarizability: 29.170156 Å^3
• Polar Surface Area: 68.01 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.608

Product Information

• Purity: 95%