4-(1-ethyl-1H-1,3-benzodiazol-2-yl)-1,2,5-oxadiazol-3-amine

• ChemBase ID: 307751
• Molecular Formular: C11H11N5O
• Molecular Mass: 229.23794
• Monoisotopic Mass: 229.09636
• SMILES: c1(c2c(non2)N)nc2c(n1CC)cccc2
• Canonical SMILES: CCn1c(nc2c1cccc2)c1nonc1N
• InChI: InChI=1S/C11H11N5O/c1-2-16-8-6-4-3-5-7(8)13-11(16)9-10(12)15-17-14-9/h3-6H,2H2,1H3,(H2,12,15)
• InChIKey: HCRQPXYLXXLKPT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1-ethyl-1H-1,3-benzodiazol-2-yl)-1,2,5-oxadiazol-3-amine
• IUPAC Traditional name: 4-(1-ethyl-1,3-benzodiazol-2-yl)-1,2,5-oxadiazol-3-amine
• Synonyms: 4-(1-ethyl-1H-benzimidazol-2-yl)-1,2,5-oxadiazol-3-amine

Database IDs

• CAS Number: 293760-29-9
• MDL Number: MFCD00446454

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.602572
• LogD (pH = 7.4): 1.6049547
• Log P: 1.6049855
• Molar Refractivity: 74.7279 cm^3
• Polarizability: 24.782434 Å^3
• Polar Surface Area: 82.76 Å^2