1-(2,4-dichlorophenyl)-2-(dimethyl-1H-1,2,4-triazol-1-yl)ethan-1-one

• ChemBase ID: 34774
• Molecular Formular: C12H11Cl2N3O
• Molecular Mass: 284.14124
• Monoisotopic Mass: 283.02791735
• SMILES: n1(nc(nc1C)C)CC(=O)c1c(cc(cc1)Cl)Cl
• Canonical SMILES: Clc1ccc(c(c1)Cl)C(=O)Cn1nc(nc1C)C
• InChI: InChI=1S/C12H11Cl2N3O/c1-7-15-8(2)17(16-7)6-12(18)10-4-3-9(13)5-11(10)14/h3-5H,6H2,1-2H3
• InChIKey: VPKTVKSMTNWTIR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,4-dichlorophenyl)-2-(dimethyl-1H-1,2,4-triazol-1-yl)ethan-1-one
• IUPAC Traditional name: 1-(2,4-dichlorophenyl)-2-(dimethyl-1,2,4-triazol-1-yl)ethanone
• Synonyms: 1-(2,4-Dichlorophenyl)-2-(3,5-dimethyl-1H-1,2,4-triazol-1-yl)ethanone

Database IDs

• MDL Number: MFCD00804956
• PubChem SID: 160998081
• PubChem CID: 599556

CALCULATED PROPERTIES

• Acid pKa: 14.272777
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.6763556
• LogD (pH = 7.4): 2.6771607
• Log P: 2.677171
• Molar Refractivity: 82.7119 cm^3
• Polarizability: 26.945076 Å^3
• Polar Surface Area: 47.78 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false