5-(1-chloroethyl)-3-(4H-1,2,4-triazol-3-yl)-1,2,4-oxadiazole

• ChemBase ID: 284164
• Molecular Formular: C6H6ClN5O
• Molecular Mass: 199.59774
• Monoisotopic Mass: 199.02608752
• SMILES: c1(nc(on1)C(Cl)C)c1nnc[nH]1
• Canonical SMILES: CC(c1onc(n1)c1nnc[nH]1)Cl
• InChI: InChI=1S/C6H6ClN5O/c1-3(7)6-10-5(12-13-6)4-8-2-9-11-4/h2-3H,1H3,(H,8,9,11)
• InChIKey: OXXDLZHCKFTFQU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(1-chloroethyl)-3-(4H-1,2,4-triazol-3-yl)-1,2,4-oxadiazole
• IUPAC Traditional name: 5-(1-chloroethyl)-3-(4H-1,2,4-triazol-3-yl)-1,2,4-oxadiazole
• Synonyms: 5-(1-chloroethyl)-3-(4H-1,2,4-triazol-3-yl)-1,2,4-oxadiazole

Database IDs

• MDL Number: MFCD11203766
• PubChem SID: 180669695
• PubChem CID: 43150193

CALCULATED PROPERTIES

• Acid pKa: 7.1750307
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.57724303
• LogD (pH = 7.4): 0.22046323
• Log P: 0.58557445
• Molar Refractivity: 68.9094 cm^3
• Polarizability: 16.741266 Å^3
• Polar Surface Area: 80.49 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 187 - 189°C
• Hydrophobicity(logP): 0.036

Product Information

• Purity: 95%