2-[1-(3-chlorophenyl)-5-methyl-1H-1,2,3-triazol-4-yl]acetic acid

• ChemBase ID: 261871
• Molecular Formular: C11H10ClN3O2
• Molecular Mass: 251.669
• Monoisotopic Mass: 251.04615426
• SMILES: n1n(c(c(n1)CC(=O)O)C)c1cc(Cl)ccc1
• Canonical SMILES: OC(=O)Cc1nnn(c1C)c1cccc(c1)Cl
• InChI: InChI=1S/C11H10ClN3O2/c1-7-10(6-11(16)17)13-14-15(7)9-4-2-3-8(12)5-9/h2-5H,6H2,1H3,(H,16,17)
• InChIKey: LVOHMNHHPAHXSG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[1-(3-chlorophenyl)-5-methyl-1H-1,2,3-triazol-4-yl]acetic acid
• IUPAC Traditional name: [1-(3-chlorophenyl)-5-methyl-1,2,3-triazol-4-yl]acetic acid
• Synonyms: 2-[1-(3-chlorophenyl)-5-methyl-1H-1,2,3-triazol-4-yl]acetic acid

Database IDs

• MDL Number: MFCD10006709
• PubChem SID: 164317781
• PubChem CID: 24278098

CALCULATED PROPERTIES

• Acid pKa: 3.7361796
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.7411708
• LogD (pH = 7.4): -0.78529996
• Log P: 2.505393
• Molar Refractivity: 63.6668 cm^3
• Polarizability: 24.401117 Å^3
• Polar Surface Area: 68.01 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.065

Product Information

• Purity: 95%