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

• ChemBase ID: 284263
• Molecular Formular: C6H9N3O
• Molecular Mass: 139.15516
• Monoisotopic Mass: 139.07456192
• SMILES: n1cnn(c1)CCC(=O)C
• Canonical SMILES: CC(=O)CCn1cncn1
• InChI: InChI=1S/C6H9N3O/c1-6(10)2-3-9-5-7-4-8-9/h4-5H,2-3H2,1H3
• InChIKey: YEOXPHBIXHBTOZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 884497-49-8
• MDL Number: MFCD05863685
• PubChem SID: 180669794
• PubChem CID: 3825696

CALCULATED PROPERTIES

• Acid pKa: 18.696518
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.2410354
• LogD (pH = 7.4): -0.24079527
• Log P: -0.2407922
• Molar Refractivity: 48.4706 cm^3
• Polarizability: 13.731319 Å^3
• Polar Surface Area: 47.78 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.833

Product Information

• Purity: 95%