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125306-83-4 molecular structure
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N,N-diethyl-3-(2,4,6-trimethylbenzenesulfonyl)-1H-1,2,4-triazole-1-carboxamide

ChemBase ID: 157554
Molecular Formular: C16H22N4O3S
Molecular Mass: 350.43588
Monoisotopic Mass: 350.14126158
SMILES and InChIs

SMILES:
CCN(CC)C(=O)n1cnc(n1)S(=O)(=O)c1c(cc(cc1C)C)C
Canonical SMILES:
CCN(C(=O)n1cnc(n1)S(=O)(=O)c1c(C)cc(cc1C)C)CC
InChI:
InChI=1S/C16H22N4O3S/c1-6-19(7-2)16(21)20-10-17-15(18-20)24(22,23)14-12(4)8-11(3)9-13(14)5/h8-10H,6-7H2,1-5H3
InChIKey:
HFEJHAAIJZXXRE-UHFFFAOYSA-N

Cite this record

CBID:157554 http://www.chembase.cn/molecule-157554.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
N,N-diethyl-3-(2,4,6-trimethylbenzenesulfonyl)-1H-1,2,4-triazole-1-carboxamide
IUPAC Traditional name
cafenstrole
Synonyms
N,N-Diethyl-3-mesitylsulfonyl-1H-1,2,4-triazole-1-carboxamide
Cafenstrole
苯酮唑
N,N-二乙基-3-均三甲基苯磺酰基-1H-1,2,4-三唑-1-甲酰胺
CAS Number
125306-83-4
MDL Number
MFCD01631150
Beilstein Number
8432754
PubChem SID
162251691
PubChem CID
195429

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
32430 external link Add to cart Please log in.
Data Source Data ID
PubChem 195429 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.9120266  LogD (pH = 7.4) 2.9120266 
Log P 2.9120266  Molar Refractivity 94.7589 cm3
Polarizability 36.06911 Å3 Polar Surface Area 85.16 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Grade
PESTANAL®, analytical standard expand Show data source
Empirical Formula (Hill Notation)
C16H22N4O3S expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 32430 external link
Legal Information
PESTANAL is a registered trademark of Sigma-Aldrich Laborchemikalien GmbH

REFERENCES

REFERENCES

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PATENTS

PATENTS

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