1-[2,4,6-tris(propan-2-yl)benzenesulfonyl]-1H-1,2,4-triazole

• ChemBase ID: 104750
• Molecular Formular: C17H25N3O2S
• Molecular Mass: 335.4643
• Monoisotopic Mass: 335.16674806
• SMILES: CC(C)c1cc(C(C)C)c(c(c1)C(C)C)S(=O)(=O)n1cncn1
• Canonical SMILES: CC(c1cc(cc(c1S(=O)(=O)n1cncn1)C(C)C)C(C)C)C
• InChI: InChI=1S/C17H25N3O2S/c1-11(2)14-7-15(12(3)4)17(16(8-14)13(5)6)23(21,22)20-10-18-9-19-20/h7-13H,1-6H3
• InChIKey: BKJMMUUBRUWPPQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2,4,6-tris(propan-2-yl)benzenesulfonyl]-1H-1,2,4-triazole
• IUPAC Traditional name: 1-(2,4,6-triisopropylbenzenesulfonyl)-1,2,4-triazole; 1-(2,4,6-triisopropylbenzenesulfonyl)-1H-1,2,4-triazole
• Synonyms: 1-(2,4,6-Triisopropylbenzenesulfonyl)-1,2,4-triazole; 1-(2,4,6-Triisopropylphenylsulfonyl)-1,2,4-triazole; 2,4,6-TRIISOPROPYLBENZENE-SULFONYLTRIAZOLIDE; 1-((2,4,6-Triisopropylphenyl)sulfonyl)-1H-1,2,4-triazole; 1-(2,4,6-三异丙基苯磺酰)-1,2,4-三唑

Database IDs

• CAS Number: 54230-60-3
• EC Number: 259-035-7
• MDL Number: MFCD00014089
• PubChem SID: 162091699
• PubChem CID: 688654

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.2553115
• LogD (pH = 7.4): 4.2553115
• Log P: 4.2553115
• Molar Refractivity: 94.5122 cm^3
• Polarizability: 36.318478 Å^3
• Polar Surface Area: 64.85 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 110-112°C

Safety Information

• Storage Warning: Moisture Sensitive
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 97%; 98%