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1-[5-Methyl-1-(3-nitrophenyl)-1H-1,2,3-triazol-4-yl]ethanone

PubChem CID
540144
Structure
1-[5-Methyl-1-(3-nitrophenyl)-1H-1,2,3-triazol-4-yl]ethanone_small.png
1-[5-Methyl-1-(3-nitrophenyl)-1H-1,2,3-triazol-4-yl]ethanone_3D_Structure.png
Molecular Formula
Synonyms
  • 1-[5-Methyl-1-(3-nitrophenyl)-1H-1,2,3-triazol-4-yl]ethanone
  • MLS000723850
  • CHEMBL1366596
  • URKVIRSKBUWXFG-UHFFFAOYSA-N
  • HMS2626B05
Molecular Weight
246.22 g/mol
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Dates
  • Create:
    2005-03-27
  • Modify:
    2024-12-14

1 Structures

1.1 2D Structure

Chemical Structure Depiction
1-[5-Methyl-1-(3-nitrophenyl)-1H-1,2,3-triazol-4-yl]ethanone.png

1.2 3D Conformer

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

1-[5-methyl-1-(3-nitrophenyl)triazol-4-yl]ethanone
Computed by Lexichem TK 2.7.0 (PubChem release 2021.05.07)

2.1.2 InChI

InChI=1S/C11H10N4O3/c1-7-11(8(2)16)12-13-14(7)9-4-3-5-10(6-9)15(17)18/h3-6H,1-2H3
Computed by InChI 1.0.6 (PubChem release 2021.05.07)

2.1.3 InChIKey

URKVIRSKBUWXFG-UHFFFAOYSA-N
Computed by InChI 1.0.6 (PubChem release 2021.05.07)

2.1.4 SMILES

CC1=C(N=NN1C2=CC(=CC=C2)[N+](=O)[O-])C(=O)C
Computed by OEChem 2.3.0 (PubChem release 2021.05.07)

2.2 Molecular Formula

C11H10N4O3
Computed by PubChem 2.1 (PubChem release 2021.05.07)

2.3 Other Identifiers

2.3.1 ChEMBL ID

2.4 Synonyms

2.4.1 Depositor-Supplied Synonyms

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
246.22 g/mol
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
XLogP3-AA
Property Value
1.6
Reference
Computed by XLogP3 3.0 (PubChem release 2021.05.07)
Property Name
Hydrogen Bond Donor Count
Property Value
0
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Hydrogen Bond Acceptor Count
Property Value
5
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Rotatable Bond Count
Property Value
2
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Exact Mass
Property Value
246.07529019 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Monoisotopic Mass
Property Value
246.07529019 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Topological Polar Surface Area
Property Value
93.6Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Heavy Atom Count
Property Value
18
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
344
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Isotope Atom Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Atom Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Undefined Atom Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Undefined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Covalently-Bonded Unit Count
Property Value
1
Reference
Computed by PubChem
Property Name
Compound Is Canonicalized
Property Value
Yes
Reference
Computed by PubChem (release 2019.01.04)

3.2 Experimental Properties

3.2.1 Solubility

22.5 [ug/mL] (The mean of the results at pH 7.4)

4 Spectral Information

4.1 1D NMR Spectra

4.1.1 1H NMR Spectra

Copyright
Copyright © 2022-2024 Chemical Block, Russia, Leninsky Prospect 47 - Database Compilation Copyright © 2022-2024 John Wiley & Sons, Inc. All Rights Reserved.
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4.2 Mass Spectrometry

4.2.1 GC-MS

1 of 2
NIST Number
273756
Library
Main library
Total Peaks
82
m/z Top Peak
43
m/z 2nd Highest
176
m/z 3rd Highest
76
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2 of 2
Source of Spectrum
AD-0-2532-0
Copyright
Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved.
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6 Chemical Vendors

7 Biological Test Results

7.1 BioAssay Results

8 Classification

8.1 MolGenie Organic Chemistry Ontology

9 Information Sources

  1. Burnham Center for Chemical Genomics
  2. ChEMBL
    LICENSE
    Access to the web interface of ChEMBL is made under the EBI's Terms of Use (http://www.ebi.ac.uk/Information/termsofuse.html). The ChEMBL data is made available on a Creative Commons Attribution-Share Alike 3.0 Unported License (http://creativecommons.org/licenses/by-sa/3.0/).
    http://www.ebi.ac.uk/Information/termsofuse.html
  3. NIST Mass Spectrometry Data Center
    LICENSE
    Data covered by the Standard Reference Data Act of 1968 as amended.
    https://www.nist.gov/srd/public-law
    Ethanone, 1-[5-methyl-1-(3-nitrophenyl)-1H-1,2,3-triazol-4-yl]-
    http://www.nist.gov/srd/nist1a.cfm
  4. SpectraBase
    1-[5-Methyl-1-(3-nitrophenyl)-1H-1,2,3-triazol-4-yl]ethanone
    https://spectrabase.com/spectrum/77ke12rFx5T
    ethanone, 1-[5-methyl-1-(3-nitrophenyl)-1H-1,2,3-triazol-4-yl]-
    https://spectrabase.com/spectrum/ALLcRPVa78k
  5. PubChem
  6. MolGenie
    MolGenie Organic Chemistry Ontology
    https://github.com/MolGenie/ontology/
CONTENTS