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

• ChemBase ID: 237794
• Molecular Formular: C10H9N3O
• Molecular Mass: 187.19796
• Monoisotopic Mass: 187.07456192
• SMILES: n1nc(cn1c1ccccc1)C(=O)C
• Canonical SMILES: CC(=O)c1nnn(c1)c1ccccc1
• InChI: InChI=1S/C10H9N3O/c1-8(14)10-7-13(12-11-10)9-5-3-2-4-6-9/h2-7H,1H3
• InChIKey: XGJNBFOAUGABHH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD22375265
• PubChem SID: 164293704
• PubChem CID: 5270531

CALCULATED PROPERTIES

• Acid pKa: 13.978107
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.6216862
• LogD (pH = 7.4): 1.6216862
• Log P: 1.6216863
• Molar Refractivity: 52.8075 cm^3
• Polarizability: 20.269358 Å^3
• Polar Surface Area: 47.78 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 102 - 104°C
• Hydrophobicity(logP): 1.586

Product Information

• Purity: 95%