3-(4H-1,2,4-triazol-3-ylsulfanyl)pentane-2,4-dione

• ChemBase ID: 58324
• Molecular Formular: C7H9N3O2S
• Molecular Mass: 199.23026
• Monoisotopic Mass: 199.04154754
• SMILES: [nH]1cnnc1SC(C(=O)C)C(=O)C
• Canonical SMILES: CC(=O)C(C(=O)C)Sc1[nH]cnn1
• InChI: InChI=1S/C7H9N3O2S/c1-4(11)6(5(2)12)13-7-8-3-9-10-7/h3,6H,1-2H3,(H,8,9,10)
• InChIKey: PZIHVSFUMBWKES-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4H-1,2,4-triazol-3-ylsulfanyl)pentane-2,4-dione
• IUPAC Traditional name: 3-(4H-1,2,4-triazol-3-ylsulfanyl)pentane-2,4-dione
• Synonyms: 3-(4H-1,2,4-Triazol-3-ylthio)pentane-2,4-dione

Database IDs

• MDL Number: MFCD15146461
• PubChem SID: 162063087
• PubChem CID: 17838744

CALCULATED PROPERTIES

• Acid pKa: 7.560163
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.023113327
• LogD (pH = 7.4): -0.20029138
• Log P: 0.027009768
• Molar Refractivity: 50.7757 cm^3
• Polarizability: 18.77982 Å^3
• Polar Surface Area: 75.71 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false