3,5-dichloro-1-(oxolan-2-yl)-1H-1,2,4-triazole

• ChemBase ID: 309307
• Molecular Formular: C6H7Cl2N3O
• Molecular Mass: 208.04528
• Monoisotopic Mass: 206.99661722
• SMILES: n1(c(nc(n1)Cl)Cl)C1OCCC1
• Canonical SMILES: Clc1nn(c(n1)Cl)C1CCCO1
• InChI: InChI=1S/C6H7Cl2N3O/c7-5-9-6(8)11(10-5)4-2-1-3-12-4/h4H,1-3H2
• InChIKey: ILQNPZBUICZSGH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5-dichloro-1-(oxolan-2-yl)-1H-1,2,4-triazole
• IUPAC Traditional name: 3,5-dichloro-1-(oxolan-2-yl)-1,2,4-triazole
• Synonyms: 3,5-dichloro-1-(tetrahydro-2-furanyl)-1H-1,2,4-triazole

Database IDs

• CAS Number: 1243250-17-0
• MDL Number: MFCD17078863

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.9931495
• LogD (pH = 7.4): 1.9931495
• Log P: 1.9931495
• Molar Refractivity: 58.0925 cm^3
• Polarizability: 17.779158 Å^3
• Polar Surface Area: 39.94 Å^2