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

• ChemBase ID: 234137
• Molecular Formular: C17H13Cl2N3O2S
• Molecular Mass: 394.27502
• Monoisotopic Mass: 393.01055303
• SMILES: n1(c(nnc1SCC(=O)O)c1c(cc(cc1)Cl)Cl)Cc1ccccc1
• Canonical SMILES: OC(=O)CSc1nnc(n1Cc1ccccc1)c1ccc(cc1Cl)Cl
• InChI: InChI=1S/C17H13Cl2N3O2S/c18-12-6-7-13(14(19)8-12)16-20-21-17(25-10-15(23)24)22(16)9-11-4-2-1-3-5-11/h1-8H,9-10H2,(H,23,24)
• InChIKey: GXICCEULDLRBQT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD02671627
• PubChem SID: 164290047
• PubChem CID: 991298

CALCULATED PROPERTIES

• Acid pKa: 3.8263845
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.8760927
• LogD (pH = 7.4): 1.3035945
• Log P: 4.5544496
• Molar Refractivity: 111.9139 cm^3
• Polarizability: 38.950157 Å^3
• Polar Surface Area: 68.01 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.828

Product Information

• Purity: 95%