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

• ChemBase ID: 234151
• Molecular Formular: C12H11Cl2N3O2S
• Molecular Mass: 332.20564
• Monoisotopic Mass: 330.99490297
• SMILES: c1(n(c(nn1)SCC(=O)O)CC)c1c(cc(cc1)Cl)Cl
• Canonical SMILES: CCn1c(SCC(=O)O)nnc1c1ccc(cc1Cl)Cl
• InChI: InChI=1S/C12H11Cl2N3O2S/c1-2-17-11(8-4-3-7(13)5-9(8)14)15-16-12(17)20-6-10(18)19/h3-5H,2,6H2,1H3,(H,18,19)
• InChIKey: MMEQDLUEWRRHGK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD02046324
• PubChem SID: 164290061
• PubChem CID: 767255

CALCULATED PROPERTIES

• Acid pKa: 3.6657448
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.3522555
• LogD (pH = 7.4): -0.13319668
• Log P: 3.1867843
• Molar Refractivity: 92.0499 cm^3
• Polarizability: 31.261549 Å^3
• Polar Surface Area: 68.01 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.589

Product Information

• Purity: 95%