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

• ChemBase ID: 37034
• Molecular Formular: C5H5N5O2
• Molecular Mass: 167.1255
• Monoisotopic Mass: 167.04432443
• SMILES: o1c(nc(n1)c1c(non1)N)C
• Canonical SMILES: Cc1onc(n1)c1nonc1N
• InChI: InChI=1S/C5H5N5O2/c1-2-7-5(10-11-2)3-4(6)9-12-8-3/h1H3,(H2,6,9)
• InChIKey: SIIFIFWSMLVWHU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00168686
• PubChem SID: 161000341
• PubChem CID: 1516145

CALCULATED PROPERTIES

• Acid pKa: 13.466393
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.33620024
• LogD (pH = 7.4): 0.33619988
• Log P: 0.33620024
• Molar Refractivity: 51.5384 cm^3
• Polarizability: 13.9826565 Å^3
• Polar Surface Area: 103.86 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false