1-(1H-1,2,4-triazol-5-yl)ethan-1-one

• ChemBase ID: 59278
• Molecular Formular: C4H5N3O
• Molecular Mass: 111.102
• Monoisotopic Mass: 111.0432618
• SMILES: [nH]1c(ncn1)C(=O)C
• Canonical SMILES: CC(=O)c1ncn[nH]1
• InChI: InChI=1S/C4H5N3O/c1-3(8)4-5-2-6-7-4/h2H,1H3,(H,5,6,7)
• InChIKey: GYKQWOBXJHLLAP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1H-1,2,4-triazol-5-yl)ethan-1-one
• IUPAC Traditional name: 1-(2H-1,2,4-triazol-3-yl)ethanone
• Synonyms: 1-(1H-1,2,4-Triazol-5-yl)ethanone

Database IDs

• CAS Number: 153334-29-3
• MDL Number: MFCD20502838; MFCD17078875
• PubChem SID: 162064041
• PubChem CID: 14978342

CALCULATED PROPERTIES

• Acid pKa: 6.4784384
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.51618177
• LogD (pH = 7.4): -1.3639394
• Log P: -0.47389743
• Molar Refractivity: 28.7995 cm^3
• Polarizability: 10.082296 Å^3
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false