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77244-88-3 molecular structure
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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 and InChIs

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

Cite this record

CBID:151452 http://www.chembase.cn/molecule-151452.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
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
CAS Number
77244-88-3
MDL Number
MFCD00010200
Beilstein Number
4547109
PubChem SID
162245605
PubChem CID
388545

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
290750 external link Add to cart Please log in.
Data Source Data ID
PubChem 388545 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Log P 1.2967091  Molar Refractivity 73.1318 cm3
Polarizability 28.590212 Å3 Polar Surface Area 123.56 Å2
Rotatable Bonds Lipinski's Rule of Five true 
H Acceptors H Donor
LogD (pH = 5.5) 1.2967083  LogD (pH = 7.4) 1.2967091 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
215-217 °C (dec.) expand Show data source
MSDS Link
Download expand Show data source
Purity
98% expand Show data source
Empirical Formula (Hill Notation)
C11H7N5O4S expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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