3-methyl-1-(1-methyl-1H-1,2,4-triazol-5-yl)butan-1-one

• ChemBase ID: 58742
• Molecular Formular: C8H13N3O
• Molecular Mass: 167.20832
• Monoisotopic Mass: 167.10586205
• SMILES: c1(ncnn1C)C(=O)CC(C)C
• Canonical SMILES: CC(CC(=O)c1ncnn1C)C
• InChI: InChI=1S/C8H13N3O/c1-6(2)4-7(12)8-9-5-10-11(8)3/h5-6H,4H2,1-3H3
• InChIKey: NNJQBZQMBOWKAP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-1-(1-methyl-1H-1,2,4-triazol-5-yl)butan-1-one
• IUPAC Traditional name: 3-methyl-1-(2-methyl-1,2,4-triazol-3-yl)butan-1-one
• Synonyms: 3-Methyl-1-(1-methyl-1H-1,2,4-triazol-5-yl)butan-1-one; 3-methyl-1-(1-methyl-1H-1,2,4-triazol-5-yl)-1-butanone

Database IDs

• CAS Number: 959239-60-2
• MDL Number: MFCD09864479
• PubChem SID: 162063505
• PubChem CID: 28064538

CALCULATED PROPERTIES

• Acid pKa: 16.612095
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.0819016
• LogD (pH = 7.4): 1.0819023
• Log P: 1.0819023
• Molar Refractivity: 57.792 cm^3
• Polarizability: 17.309217 Å^3
• Polar Surface Area: 47.78 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false