N-[4-(4-acetyl-5-methyl-1H-1,2,3-triazol-1-yl)-1,2,5-oxadiazol-3-yl]acetamide

• ChemBase ID: 28177
• Molecular Formular: C9H10N6O3
• Molecular Mass: 250.2141
• Monoisotopic Mass: 250.08143821
• SMILES: n1(c2c(non2)NC(=O)C)nnc(c1C)C(=O)C
• Canonical SMILES: CC(=O)Nc1nonc1n1nnc(c1C)C(=O)C
• InChI: InChI=1S/C9H10N6O3/c1-4-7(5(2)16)11-14-15(4)9-8(10-6(3)17)12-18-13-9/h1-3H3,(H,10,12,17)
• InChIKey: KOPVPXCWCPNOAR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[4-(4-acetyl-5-methyl-1H-1,2,3-triazol-1-yl)-1,2,5-oxadiazol-3-yl]acetamide
• IUPAC Traditional name: N-[4-(4-acetyl-5-methyl-1,2,3-triazol-1-yl)-1,2,5-oxadiazol-3-yl]acetamide
• Synonyms: N-[4-(4-Acetyl-5-methyl-1H-1,2,3-triazol-1-yl)-1,2,5-oxadiazol-3-yl]acetamide

Database IDs

• MDL Number: MFCD02130387
• PubChem SID: 160991484
• PubChem CID: 28307643

CALCULATED PROPERTIES

• Acid pKa: 10.316143
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.16328819
• LogD (pH = 7.4): -0.16378188
• Log P: -0.16328165
• Molar Refractivity: 63.8178 cm^3
• Polarizability: 21.656595 Å^3
• Polar Surface Area: 115.8 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false