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

• ChemBase ID: 239541
• Molecular Formular: C6H7N5O
• Molecular Mass: 165.15268
• Monoisotopic Mass: 165.06505987
• SMILES: c1(oc(nn1)N)c1n(ccn1)C
• Canonical SMILES: Nc1nnc(o1)c1nccn1C
• InChI: InChI=1S/C6H7N5O/c1-11-3-2-8-4(11)5-9-10-6(7)12-5/h2-3H,1H3,(H2,7,10)
• InChIKey: DLWURJNIWMHQFV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD22392067
• PubChem SID: 164295451
• PubChem CID: 71756430

CALCULATED PROPERTIES

• Acid pKa: 12.218622
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.6925661
• LogD (pH = 7.4): -0.6826043
• Log P: -0.68246925
• Molar Refractivity: 64.0758 cm^3
• Polarizability: 14.886703 Å^3
• Polar Surface Area: 82.76 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.943

Product Information

• Purity: 95%