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

• ChemBase ID: 124416
• Molecular Formular: C7H9Cl2N3O
• Molecular Mass: 222.07186
• Monoisotopic Mass: 221.01226728
• SMILES: n1(c(nc(n1)Cl)Cl)C1OCCCC1
• Canonical SMILES: Clc1nn(c(n1)Cl)C1CCCCO1
• InChI: InChI=1S/C7H9Cl2N3O/c8-6-10-7(9)12(11-6)5-3-1-2-4-13-5/h5H,1-4H2
• InChIKey: COQOQVXWURFPDT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1088834-41-6
• MDL Number: MFCD16556141
• PubChem SID: 162218769
• PubChem CID: 51000396

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.4377182
• LogD (pH = 7.4): 2.4377182
• Log P: 2.4377182
• Molar Refractivity: 62.6935 cm^3
• Polarizability: 19.588749 Å^3
• Polar Surface Area: 39.94 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true