1H,2H,3H-imidazo[1,2-a][1,3]diazole

• ChemBase ID: 117283
• Molecular Formular: C5H7N3
• Molecular Mass: 109.12918
• Monoisotopic Mass: 109.06399724
• SMILES: c12n(ccn1)CCN2
• Canonical SMILES: C1CNc2n1ccn2
• InChI: InChI=1S/C5H7N3/c1-3-8-4-2-7-5(8)6-1/h1,3H,2,4H2,(H,6,7)
• InChIKey: ISIOZKZXXAFJTG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1H,2H,3H-imidazo[1,2-a][1,3]diazole
• IUPAC Traditional name: 1H,2H,3H-imidazo[1,2-a][1,3]diazole
• Synonyms: 2,3-Dihydro-1H-imidazo[1,2-a]imidazole

Database IDs

• MDL Number: MFCD09864159
• PubChem SID: 162102421
• PubChem CID: 12438601

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.995464
• LogD (pH = 7.4): -0.50558954
• Log P: 0.063955046
• Molar Refractivity: 31.6076 cm^3
• Polarizability: 11.165666 Å^3
• Polar Surface Area: 29.85 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: -0.306

Product Information

• Purity: 95+%