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

• ChemBase ID: 270089
• Molecular Formular: C12H11Cl2N3O2
• Molecular Mass: 300.14064
• Monoisotopic Mass: 299.02283197
• SMILES: n1(nc(nc1C(C)C)C(=O)O)c1c(Cl)cccc1Cl
• Canonical SMILES: CC(c1nc(nn1c1c(Cl)cccc1Cl)C(=O)O)C
• InChI: InChI=1S/C12H11Cl2N3O2/c1-6(2)11-15-10(12(18)19)16-17(11)9-7(13)4-3-5-8(9)14/h3-6H,1-2H3,(H,18,19)
• InChIKey: MJHINSZPNGBKAQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12694829
• PubChem SID: 164325999
• PubChem CID: 43652655

CALCULATED PROPERTIES

• Acid pKa: 2.7711155
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.439769
• LogD (pH = 7.4): 0.5639925
• Log P: 4.117231
• Molar Refractivity: 73.7626 cm^3
• Polarizability: 28.180508 Å^3
• Polar Surface Area: 68.01 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 179 - 181°C
• Hydrophobicity(logP): 4.028

Product Information

• Purity: 95%