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

• ChemBase ID: 283349
• Molecular Formular: C5H4ClN5O
• Molecular Mass: 185.57116
• Monoisotopic Mass: 185.01043745
• SMILES: c1(c2nc[nH]n2)nc(on1)CCl
• Canonical SMILES: ClCc1onc(n1)c1n[nH]cn1
• InChI: InChI=1S/C5H4ClN5O/c6-1-3-9-5(11-12-3)4-7-2-8-10-4/h2H,1H2,(H,7,8,10)
• InChIKey: MDUFSXNYEUKOQE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09728374
• PubChem SID: 180668880
• PubChem CID: 16781674

CALCULATED PROPERTIES

• Acid pKa: 8.149933
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.2710414
• LogD (pH = 7.4): 1.2023337
• Log P: 1.271998
• Molar Refractivity: 64.4155 cm^3
• Polarizability: 14.944619 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): 0.056

Product Information

• Purity: 95%