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

• ChemBase ID: 40218
• Molecular Formular: C6H9N3O
• Molecular Mass: 139.15516
• Monoisotopic Mass: 139.07456192
• SMILES: n1(ncnc1)C(C(=O)C)C
• Canonical SMILES: CC(n1cncn1)C(=O)C
• InChI: InChI=1S/C6H9N3O/c1-5(6(2)10)9-4-7-3-8-9/h3-5H,1-2H3
• InChIKey: LFAGOYHWDZARPP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1H-1,2,4-triazol-1-yl)butan-2-one
• IUPAC Traditional name: 3-(1,2,4-triazol-1-yl)butan-2-one
• Synonyms: 3-(1H-1,2,4-Triazol-1-yl)-2-butanone; 3-(1H-1,2,4-Triazol-1-yl)-2-butanone; 1-(3-Oxobut-2-yl)-1H-1,2,4-triazole

Database IDs

• CAS Number: 111451-34-4; 106836-80-0
• MDL Number: MFCD00142027
• PubChem SID: 162044981
• PubChem CID: 2768596

CALCULATED PROPERTIES

• Acid pKa: 18.007215
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.09076237
• LogD (pH = 7.4): 0.09095682
• Log P: 0.0909593
• Molar Refractivity: 48.2651 cm^3
• Polarizability: 13.730913 Å^3
• Polar Surface Area: 47.78 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 93 - 95 °C @ 0 mBar; 93-95°C/0.38mm; 93-95°C/0.5mm

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%