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

• ChemBase ID: 124389
• Molecular Formular: C5H5Cl2N3O
• Molecular Mass: 194.0187
• Monoisotopic Mass: 192.98096716
• SMILES: n1c(n(nc1Cl)CC(=O)C)Cl
• Canonical SMILES: CC(=O)Cn1nc(nc1Cl)Cl
• InChI: InChI=1S/C5H5Cl2N3O/c1-3(11)2-10-5(7)8-4(6)9-10/h2H2,1H3
• InChIKey: GHHPTRPUNZLOGZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 625401-77-6
• MDL Number: MFCD03061431
• PubChem SID: 162218742
• PubChem CID: 4331905

CALCULATED PROPERTIES

• Acid pKa: 18.073946
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.3447597
• LogD (pH = 7.4): 1.3447597
• Log P: 1.3447597
• Molar Refractivity: 54.2957 cm^3
• Polarizability: 16.071098 Å^3
• Polar Surface Area: 47.78 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true