3-(1-methyl-1H-imidazol-2-yl)-1,2,4-oxadiazol-5-amine

• ChemBase ID: 239545
• Molecular Formular: C6H7N5O
• Molecular Mass: 165.15268
• Monoisotopic Mass: 165.06505987
• SMILES: c1(nc(on1)N)c1n(ccn1)C
• Canonical SMILES: Nc1onc(n1)c1nccn1C
• InChI: InChI=1S/C6H7N5O/c1-11-3-2-8-5(11)4-9-6(7)12-10-4/h2-3H,1H3,(H2,7,9,10)
• InChIKey: LVHFWYIOLUMXSI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1-methyl-1H-imidazol-2-yl)-1,2,4-oxadiazol-5-amine
• IUPAC Traditional name: 3-(1-methylimidazol-2-yl)-1,2,4-oxadiazol-5-amine
• Synonyms: 3-(1-methyl-1H-imidazol-2-yl)-1,2,4-oxadiazol-5-amine

Database IDs

• MDL Number: MFCD22421769
• PubChem SID: 164295455
• PubChem CID: 71756431

CALCULATED PROPERTIES

• Acid pKa: 11.363693
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.51795936
• LogD (pH = 7.4): 0.52992946
• Log P: 0.53013027
• Molar Refractivity: 64.0758 cm^3
• Polarizability: 14.884959 Å^3
• Polar Surface Area: 82.76 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 197 - 199°C
• Hydrophobicity(logP): -0.302

Product Information

• Purity: 95%