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

• ChemBase ID: 137233
• Molecular Formular: C17H24N4O4S
• Molecular Mass: 380.46186
• Monoisotopic Mass: 380.15182627
• SMILES: CC(C)c1cc(c(c(c1)C(C)C)S(=O)(=O)n1cnc(n1)[N+](=O)[O-])C(C)C
• Canonical SMILES: CC(c1cc(cc(c1S(=O)(=O)n1cnc(n1)[N+](=O)[O-])C(C)C)C(C)C)C
• InChI: InChI=1S/C17H24N4O4S/c1-10(2)13-7-14(11(3)4)16(15(8-13)12(5)6)26(24,25)20-9-18-17(19-20)21(22)23/h7-12H,1-6H3
• InChIKey: XJBNCASBZVSLGO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-nitro-1-[2,4,6-tris(propan-2-yl)benzenesulfonyl]-1H-1,2,4-triazole
• IUPAC Traditional name: 3-nitro-1-(2,4,6-triisopropylbenzenesulfonyl)-1,2,4-triazole
• Synonyms: TPSNI; 1-(2,4,6-Triisopropylbenzenesulfonyl)-3-nitro-1H-1,2,4-triazole; 1-(2,4,6-三异丙基苯磺酰基)-3-硝基-1H-1,2,4-三唑

Database IDs

• CAS Number: 73118-37-3
• MDL Number: MFCD00009755
• Beilstein Number: 585765
• PubChem SID: 162231498; 24889602
• PubChem CID: 624916

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 4.874082
• LogD (pH = 7.4): 4.874082
• Log P: 4.874082
• Molar Refractivity: 101.7829 cm^3
• Polarizability: 38.27524 Å^3
• Polar Surface Area: 110.67 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: ~130 °C; 128-130 °C(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• Storage Temperature: -20°C

Product Information

• Purity: ≥95.0%
• Empirical Formula (Hill Notation): C17H24N4O4S

DETAILS

Sigma Aldrich - 92079

Other Notes
Efficient condensing agent in the triesters synthesis of oligonucleotides1,2
Packaging
1 g in glass bottle

Sigma Aldrich - 244198

Application
Coupling reagent for oligonucleotide synthesis.