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

• ChemBase ID: 233771
• Molecular Formular: C12H12ClN3O2S
• Molecular Mass: 297.76058
• Monoisotopic Mass: 297.03387532
• SMILES: n1(c(nnc1SCC(=O)O)c1ccc(cc1)Cl)CC
• Canonical SMILES: CCn1c(SCC(=O)O)nnc1c1ccc(cc1)Cl
• InChI: InChI=1S/C12H12ClN3O2S/c1-2-16-11(8-3-5-9(13)6-4-8)14-15-12(16)19-7-10(17)18/h3-6H,2,7H2,1H3,(H,17,18)
• InChIKey: HJIJQWOTTRBUEW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 150536-01-9
• MDL Number: MFCD00269182
• PubChem SID: 164289681
• PubChem CID: 1133054

CALCULATED PROPERTIES

• Acid pKa: 3.794751
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.8722118
• LogD (pH = 7.4): -0.68355376
• Log P: 2.5827396
• Molar Refractivity: 87.2451 cm^3
• Polarizability: 29.314186 Å^3
• Polar Surface Area: 68.01 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.126

Product Information

• Purity: 95%