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

• ChemBase ID: 253014
• Molecular Formular: C12H13N3O2S
• Molecular Mass: 263.31552
• Monoisotopic Mass: 263.07284767
• SMILES: n1(c(nnc1)SCC(=O)O)c1cc(c(cc1)C)C
• Canonical SMILES: OC(=O)CSc1nncn1c1ccc(c(c1)C)C
• InChI: InChI=1S/C12H13N3O2S/c1-8-3-4-10(5-9(8)2)15-7-13-14-12(15)18-6-11(16)17/h3-5,7H,6H2,1-2H3,(H,16,17)
• InChIKey: TWBVSMCHVMTEOI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD08691297
• PubChem SID: 164308924
• PubChem CID: 16227567

CALCULATED PROPERTIES

• Acid pKa: 3.781145
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.06787561
• LogD (pH = 7.4): -1.690916
• Log P: 1.6599
• Molar Refractivity: 82.7694 cm^3
• Polarizability: 27.337032 Å^3
• Polar Surface Area: 68.01 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.616

Product Information

• Purity: 95%