5-phenyl-4-(1H-1,2,4-triazol-1-yl)cyclohexane-1,3-dione

• ChemBase ID: 41531
• Molecular Formular: C14H13N3O2
• Molecular Mass: 255.27192
• Monoisotopic Mass: 255.10077667
• SMILES: C1(C(=O)CC(=O)CC1c1ccccc1)n1ncnc1
• Canonical SMILES: O=C1CC(=O)C(C(C1)c1ccccc1)n1ncnc1
• InChI: InChI=1S/C14H13N3O2/c18-11-6-12(10-4-2-1-3-5-10)14(13(19)7-11)17-9-15-8-16-17/h1-5,8-9,12,14H,6-7H2
• InChIKey: HHERVNGKLVPCLC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-phenyl-4-(1H-1,2,4-triazol-1-yl)cyclohexane-1,3-dione
• IUPAC Traditional name: 5-phenyl-4-(1,2,4-triazol-1-yl)cyclohexane-1,3-dione
• Synonyms: 5-Phenyl-4-(1H-1,2,4-triazol-1-yl)-1,3-cyclohexanedione; 1,3-Dioxo-5-phenyl-4-(1H-1,2,4-triazol-1-yl)cyclohexane; 5-Phenyl-4-(1H-1,2,4-triazol-1-yl)cyclohexa-1,3-dione

Database IDs

• CAS Number: 886361-84-8
• MDL Number: MFCD06411615
• PubChem SID: 162046294
• PubChem CID: 2764003

CALCULATED PROPERTIES

• Acid pKa: 8.850408
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.6813979
• LogD (pH = 7.4): 1.6666642
• Log P: 1.6817851
• Molar Refractivity: 80.8736 cm^3
• Polarizability: 26.32759 Å^3
• Polar Surface Area: 64.85 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 221 - 223 °C; 221-223°C

Safety Information

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

Product Information

• Purity: > 95%; >95%