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

• ChemBase ID: 266517
• Molecular Formular: C11H10ClN3O2
• Molecular Mass: 251.669
• Monoisotopic Mass: 251.04615426
• SMILES: c1(nn(c(n1)CC)c1c(Cl)cccc1)C(=O)O
• Canonical SMILES: CCc1nc(nn1c1ccccc1Cl)C(=O)O
• InChI: InChI=1S/C11H10ClN3O2/c1-2-9-13-10(11(16)17)14-15(9)8-6-4-3-5-7(8)12/h3-6H,2H2,1H3,(H,16,17)
• InChIKey: ADSUQICMBSGRKP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12106501
• PubChem SID: 164322427
• PubChem CID: 43652321

CALCULATED PROPERTIES

• Acid pKa: 2.7734175
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.33964294
• LogD (pH = 7.4): -0.5367882
• Log P: 3.0163815
• Molar Refractivity: 64.3833 cm^3
• Polarizability: 24.40316 Å^3
• Polar Surface Area: 68.01 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 164 - 166°C
• Hydrophobicity(logP): 2.916

Product Information

• Purity: 95%