1-(2,6-dichlorophenyl)-5-ethyl-1H-1,2,4-triazole-3-carboxylic acid

• ChemBase ID: 266576
• Molecular Formular: C11H9Cl2N3O2
• Molecular Mass: 286.11406
• Monoisotopic Mass: 285.0071819
• SMILES: n1(nc(nc1CC)C(=O)O)c1c(Cl)cccc1Cl
• Canonical SMILES: CCc1nc(nn1c1c(Cl)cccc1Cl)C(=O)O
• InChI: InChI=1S/C11H9Cl2N3O2/c1-2-8-14-10(11(17)18)15-16(8)9-6(12)4-3-5-7(9)13/h3-5H,2H2,1H3,(H,17,18)
• InChIKey: LDWSTIABOAHMJC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,6-dichlorophenyl)-5-ethyl-1H-1,2,4-triazole-3-carboxylic acid
• IUPAC Traditional name: 1-(2,6-dichlorophenyl)-5-ethyl-1,2,4-triazole-3-carboxylic acid
• Synonyms: 1-(2,6-dichlorophenyl)-5-ethyl-1H-1,2,4-triazole-3-carboxylic acid

Database IDs

• MDL Number: MFCD12106596
• PubChem SID: 164322486
• PubChem CID: 43652653

CALCULATED PROPERTIES

• Acid pKa: 2.773145
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.9037323
• LogD (pH = 7.4): 0.027390506
• Log P: 3.5805695
• Molar Refractivity: 69.1881 cm^3
• Polarizability: 26.35719 Å^3
• Polar Surface Area: 68.01 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 197 - 199°C
• Hydrophobicity(logP): 3.629

Product Information

• Purity: 95%