methyl 2-(dichloro-1H-1,2,4-triazol-1-yl)acetate

• ChemBase ID: 124415
• Molecular Formular: C5H5Cl2N3O2
• Molecular Mass: 210.0181
• Monoisotopic Mass: 208.97588178
• SMILES: n1c(n(nc1Cl)CC(=O)OC)Cl
• Canonical SMILES: COC(=O)Cn1nc(nc1Cl)Cl
• InChI: InChI=1S/C5H5Cl2N3O2/c1-12-3(11)2-10-5(7)8-4(6)9-10/h2H2,1H3
• InChIKey: UQLJFHOEIHVNIK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162218768
• PubChem CID: 1979351

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.1610283
• LogD (pH = 7.4): 1.1610283
• Log P: 1.1610283
• Molar Refractivity: 55.5137 cm^3
• Polarizability: 16.852985 Å^3
• Polar Surface Area: 57.01 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true