1-(4-nitrobenzenesulfonyl)-1H-1,2,4-triazole

• ChemBase ID: 130567
• Molecular Formular: C8H6N4O4S
• Molecular Mass: 254.22264
• Monoisotopic Mass: 254.01097569
• SMILES: c1cc(ccc1[N+](=O)[O-])S(=O)(=O)n1cncn1
• Canonical SMILES: O=S(=O)(n1ncnc1)c1ccc(cc1)[N+](=O)[O-]
• InChI: InChI=1S/C8H6N4O4S/c13-12(14)7-1-3-8(4-2-7)17(15,16)11-6-9-5-10-11/h1-6H
• InChIKey: HMNOLKQVFZCVIW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-nitrobenzenesulfonyl)-1H-1,2,4-triazole
• IUPAC Traditional name: 1-(4-nitrobenzenesulfonyl)-1,2,4-triazole
• Synonyms: 1-(4-Nitrobenzenesulfonyl)-1H-1,2,4-triazole; 1-对硝基苯磺酰基-1,2,4-三唑; 对 NBST; 1-(4-硝基苯磺酰基)-1H-1,2,4-三唑

Database IDs

• CAS Number: 57777-84-1
• EC Number: 260-946-7
• MDL Number: MFCD00079529
• Beilstein Number: 619754
• PubChem SID: 162224845; 24897889
• PubChem CID: 93796

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 0.46026838
• LogD (pH = 7.4): 0.46026838
• Log P: 0.46026838
• Molar Refractivity: 59.2645 cm^3
• Polarizability: 22.063107 Å^3
• Polar Surface Area: 110.67 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• German water hazard class: 3

DETAILS

Sigma Aldrich - N9138

Application
用于寡核苷酸合成的缩合试剂。