1-(dichloro-1H-1,2,4-triazol-1-yl)-3,3-dimethylbutan-2-one

• ChemBase ID: 124388
• Molecular Formular: C8H11Cl2N3O
• Molecular Mass: 236.09844
• Monoisotopic Mass: 235.02791735
• SMILES: n1c(n(nc1Cl)CC(=O)C(C)(C)C)Cl
• Canonical SMILES: O=C(C(C)(C)C)Cn1nc(nc1Cl)Cl
• InChI: InChI=1S/C8H11Cl2N3O/c1-8(2,3)5(14)4-13-7(10)11-6(9)12-13/h4H2,1-3H3
• InChIKey: KOAUJFIJMUDAEJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(dichloro-1H-1,2,4-triazol-1-yl)-3,3-dimethylbutan-2-one
• IUPAC Traditional name: 1-(dichloro-1,2,4-triazol-1-yl)-3,3-dimethylbutan-2-one
• Synonyms: 1-(3,5-dichloro-1H-1,2,4-triazol-1-yl)-3,3-dimethylbutan-2-one

Database IDs

• PubChem SID: 162218741
• PubChem CID: 4027662

CALCULATED PROPERTIES

• Acid pKa: 17.899704
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.1442962
• LogD (pH = 7.4): 3.1442962
• Log P: 3.1442962
• Molar Refractivity: 67.9981 cm^3
• Polarizability: 21.502209 Å^3
• Polar Surface Area: 47.78 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true