8-[(3-nitro-1H-1,2,4-triazol-1-yl)sulfonyl]quinoline

• ChemBase ID: 151452
• Molecular Formular: C11H7N5O4S
• Molecular Mass: 305.26938
• Monoisotopic Mass: 305.02187473
• SMILES: c1cc2cccnc2c(c1)S(=O)(=O)n1cnc(n1)[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)c1ncn(n1)S(=O)(=O)c1cccc2c1nccc2
• InChI: InChI=1S/C11H7N5O4S/c17-16(18)11-13-7-15(14-11)21(19,20)9-5-1-3-8-4-2-6-12-10(8)9/h1-7H
• InChIKey: VFMMVUDTWOVVTC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-[(3-nitro-1H-1,2,4-triazol-1-yl)sulfonyl]quinoline
• IUPAC Traditional name: 8-(3-nitro-1,2,4-triazol-1-ylsulfonyl)quinoline
• Synonyms: QSNT; 1-(8-Quinolinesulfonyl)-3-nitro-1H-1,2,4-triazole; 1-(8-喹啉磺酰基)-3-硝基-1H-1,2,4-三唑

Database IDs

• CAS Number: 77244-88-3
• MDL Number: MFCD00010200
• Beilstein Number: 4547109
• PubChem SID: 162245605
• PubChem CID: 388545

CALCULATED PROPERTIES

• Log P: 1.2967091
• Molar Refractivity: 73.1318 cm^3
• Polarizability: 28.590212 Å^3
• Polar Surface Area: 123.56 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): 1.2967083
• LogD (pH = 7.4): 1.2967091

PROPERTIES

Physical Property

• Melting Point: 215-217 °C (dec.)

Product Information

• Purity: 98%
• Empirical Formula (Hill Notation): C11H7N5O4S