1-[1-(4-amino-1,2,5-oxadiazol-3-yl)-1H-1,2,3-triazol-5-yl]ethan-1-one

• ChemBase ID: 28192
• Molecular Formular: C6H6N6O2
• Molecular Mass: 194.15084
• Monoisotopic Mass: 194.05522346
• SMILES: n1(c2c(non2)N)c(cnn1)C(=O)C
• Canonical SMILES: CC(=O)c1cnnn1c1nonc1N
• InChI: InChI=1S/C6H6N6O2/c1-3(13)4-2-8-11-12(4)6-5(7)9-14-10-6/h2H,1H3,(H2,7,9)
• InChIKey: OSMPKZVGRMIOOH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[1-(4-amino-1,2,5-oxadiazol-3-yl)-1H-1,2,3-triazol-5-yl]ethan-1-one
• IUPAC Traditional name: 1-[3-(4-amino-1,2,5-oxadiazol-3-yl)-1,2,3-triazol-4-yl]ethanone
• Synonyms: 1-[1-(4-Amino-1,2,5-oxadiazol-3-yl)-1H-1,2,3-triazol-5-yl]ethanone

Database IDs

• MDL Number: MFCD09971994
• PubChem SID: 160991499
• PubChem CID: 28307648

CALCULATED PROPERTIES

• Acid pKa: 12.596026
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.8953288
• LogD (pH = 7.4): -0.8953311
• Log P: -0.89532846
• Molar Refractivity: 48.755 cm^3
• Polarizability: 16.137222 Å^3
• Polar Surface Area: 112.72 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false