1-(1H-1,2,4-triazol-1-yl)propan-2-one

• ChemBase ID: 25106
• Molecular Formular: C5H7N3O
• Molecular Mass: 125.12858
• Monoisotopic Mass: 125.05891186
• SMILES: n1cnn(c1)CC(=O)C
• Canonical SMILES: CC(=O)Cn1cncn1
• InChI: InChI=1S/C5H7N3O/c1-5(9)2-8-4-6-3-7-8/h3-4H,2H2,1H3
• InChIKey: HBAZRGCNSUQWNN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1H-1,2,4-triazol-1-yl)propan-2-one
• IUPAC Traditional name: 1-(1,2,4-triazol-1-yl)propan-2-one
• Synonyms: 1-(1H-1,2,4-Triazol-1-yl)acetone

Database IDs

• CAS Number: 64882-52-6
• MDL Number: MFCD08691415
• PubChem SID: 160988413
• PubChem CID: 12881676

CALCULATED PROPERTIES

• Acid pKa: 17.917707
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.47801533
• LogD (pH = 7.4): -0.47780758
• Log P: -0.47780493
• Molar Refractivity: 43.7712 cm^3
• Polarizability: 11.906187 Å^3
• Polar Surface Area: 47.78 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false