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

• ChemBase ID: 269984
• Molecular Formular: C10H7Cl2N3O2
• Molecular Mass: 272.08748
• Monoisotopic Mass: 270.99153184
• SMILES: n1(nc(nc1C)C(=O)O)c1c(Cl)cccc1Cl
• Canonical SMILES: Clc1cccc(c1n1nc(nc1C)C(=O)O)Cl
• InChI: InChI=1S/C10H7Cl2N3O2/c1-5-13-9(10(16)17)14-15(5)8-6(11)3-2-4-7(8)12/h2-4H,1H3,(H,16,17)
• InChIKey: MADPRXZRBSFAKV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12106486
• PubChem SID: 164325894
• PubChem CID: 43652277

CALCULATED PROPERTIES

• Acid pKa: 2.7756038
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.25538516
• LogD (pH = 7.4): -0.6215199
• Log P: 2.9315996
• Molar Refractivity: 64.5612 cm^3
• Polarizability: 24.536589 Å^3
• Polar Surface Area: 68.01 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.1

Product Information

• Purity: 95%