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

• ChemBase ID: 234139
• Molecular Formular: C13H15N3O2S
• Molecular Mass: 277.3421
• Monoisotopic Mass: 277.08849774
• SMILES: n1(c(nnc1C)SCC(=O)O)c1c(ccc(c1)C)C
• Canonical SMILES: OC(=O)CSc1nnc(n1c1cc(C)ccc1C)C
• InChI: InChI=1S/C13H15N3O2S/c1-8-4-5-9(2)11(6-8)16-10(3)14-15-13(16)19-7-12(17)18/h4-6H,7H2,1-3H3,(H,17,18)
• InChIKey: JISXRZQDBCWCDA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD05263770
• PubChem SID: 164290049
• PubChem CID: 3478468

CALCULATED PROPERTIES

• Acid pKa: 4.085628
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.50436157
• LogD (pH = 7.4): -1.223507
• Log P: 1.8408195
• Molar Refractivity: 87.2101 cm^3
• Polarizability: 29.097645 Å^3
• Polar Surface Area: 68.01 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.935

Product Information

• Purity: 95%