1-(2,4,6-trimethylbenzenesulfonyl)-1H-1,2,4-triazole

• ChemBase ID: 138959
• Molecular Formular: C11H13N3O2S
• Molecular Mass: 251.30482
• Monoisotopic Mass: 251.07284767
• SMILES: Cc1cc(c(c(c1)C)S(=O)(=O)n1cncn1)C
• Canonical SMILES: Cc1cc(C)cc(c1S(=O)(=O)n1ncnc1)C
• InChI: InChI=1S/C11H13N3O2S/c1-8-4-9(2)11(10(3)5-8)17(15,16)14-7-12-6-13-14/h4-7H,1-3H3
• InChIKey: XNKYPZJMRHXJJQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,4,6-trimethylbenzenesulfonyl)-1H-1,2,4-triazole
• IUPAC Traditional name: 1-(2,4,6-trimethylbenzenesulfonyl)-1,2,4-triazole
• Synonyms: MST; 1-(2-Mesitylenesulfonyl)-1H-1,2,4-triazole; 1-(Mesitylsulfonyl)-1H-1,2,4-triazole; 1-三甲基苯磺酰基-1,2,4-三唑; 1-三甲基苯磺酰基-1H-1,2,4-三唑

Database IDs

• CAS Number: 54230-59-0
• EC Number: 259-034-1
• MDL Number: MFCD00003097
• Beilstein Number: 618223
• PubChem SID: 162233210
• PubChem CID: 521491

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.0605483
• LogD (pH = 7.4): 2.0605483
• Log P: 2.0605483
• Molar Refractivity: 67.0634 cm^3
• Polarizability: 25.304943 Å^3
• Polar Surface Area: 64.85 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 133-135 °C; 133-135°C

Safety Information

• Storage Warning: Moisture Sensitive
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36; 26-37-60
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Storage Temperature: -20°C

Product Information

• Purity: ≥98.0% (N); 98%; 98+%
• Grade: purum
• Empirical Formula (Hill Notation): C11H13N3O2S

DETAILS

Sigma Aldrich - 63938

Other Notes
Coupling reagent for nucleotides1