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5-Amino-2-[4-(trifluoromethoxy)phenyl]-2H-1,2,3-triazole-4-carboxamide

PubChem CID
625505
Structure
5-Amino-2-[4-(trifluoromethoxy)phenyl]-2H-1,2,3-triazole-4-carboxamide_small.png
5-Amino-2-[4-(trifluoromethoxy)phenyl]-2H-1,2,3-triazole-4-carboxamide_3D_Structure.png
Molecular Formula
Synonyms
  • 405279-33-6
  • 5-Amino-2-[4-(trifluoromethoxy)phenyl]-2H-1,2,3-triazole-4-carboxamide
  • 2H-1,2,3-Triazole-4-carboxamide, 5-amino-2-[4-(trifluoromethoxy)phenyl]-
  • 5-Amino-2-(4-(trifluoromethoxy)phenyl)-2H-1,2,3-triazole-4-carboxamide
  • 5-amino-2-[4-(trifluoromethoxy)phenyl]-1,2,3-triazole-4-carboxamide
Molecular Weight
287.20 g/mol
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Dates
  • Create:
    2005-03-28
  • Modify:
    2025-01-18

1 Structures

1.1 2D Structure

Chemical Structure Depiction
5-Amino-2-[4-(trifluoromethoxy)phenyl]-2H-1,2,3-triazole-4-carboxamide.png

1.2 3D Conformer

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

5-amino-2-[4-(trifluoromethoxy)phenyl]triazole-4-carboxamide
Computed by Lexichem TK 2.7.0 (PubChem release 2021.10.14)

2.1.2 InChI

InChI=1S/C10H8F3N5O2/c11-10(12,13)20-6-3-1-5(2-4-6)18-16-7(9(15)19)8(14)17-18/h1-4H,(H2,14,17)(H2,15,19)
Computed by InChI 1.0.6 (PubChem release 2021.10.14)

2.1.3 InChIKey

CBFRBYOEMFXFEG-UHFFFAOYSA-N
Computed by InChI 1.0.6 (PubChem release 2021.10.14)

2.1.4 SMILES

C1=CC(=CC=C1N2N=C(C(=N2)N)C(=O)N)OC(F)(F)F
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)

2.2 Molecular Formula

C10H8F3N5O2
Computed by PubChem 2.2 (PubChem release 2021.10.14)

2.3 Other Identifiers

2.3.1 CAS

2.3.2 DSSTox Substance 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
287.20 g/mol
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
XLogP3-AA
Property Value
2.5
Reference
Computed by XLogP3 3.0 (PubChem release 2021.10.14)
Property Name
Hydrogen Bond Donor Count
Property Value
2
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Hydrogen Bond Acceptor Count
Property Value
8
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Rotatable Bond Count
Property Value
3
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Exact Mass
Property Value
287.06300900 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Monoisotopic Mass
Property Value
287.06300900 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Topological Polar Surface Area
Property Value
109 Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Heavy Atom Count
Property Value
20
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
359
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
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 2021.10.14)

4 Spectral Information

4.1 1D NMR Spectra

4.1.1 1H NMR Spectra

Copyright
Copyright © 2016-2024 Chemical Block, Russia, Leninsky Prospect 47 - Database Compilation Copyright © 2016-2021 John Wiley & Sons, Inc. All Rights Reserved.
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4.2 Mass Spectrometry

4.2.1 GC-MS

1 of 3
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NIST Number
276724
Library
Main library
Total Peaks
170
m/z Top Peak
287
m/z 2nd Highest
175
m/z 3rd Highest
95
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2 of 3
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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 PFAS and Fluorinated Organic Compounds in PubChem

9 Information Sources

  1. CAS Common Chemistry
    LICENSE
    The data from CAS Common Chemistry is provided under a CC-BY-NC 4.0 license, unless otherwise stated.
    https://creativecommons.org/licenses/by-nc/4.0/
    5-Amino-2-[4-(trifluoromethoxy)phenyl]-2H-1,2,3-triazole-4-carboxamide
    https://commonchemistry.cas.org/detail?cas_rn=405279-33-6
  2. EPA DSSTox
    5-Amino-2-[4-(trifluoromethoxy)phenyl]-2H-1,2,3-triazole-4-carboxamide
    https://comptox.epa.gov/dashboard/DTXSID401155472
  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
    2H-1,2,3-Triazole-4-carboxamide, 5-amino-2-(4-trifluoromethoxyphenyl)-
    http://www.nist.gov/srd/nist1a.cfm
  4. SpectraBase
    2H-1,2,3-Triazole-4-carboxamide, 5-amino-2-(4-trifluoromethoxyphenyl)-
    https://spectrabase.com/spectrum/4QPzBEx29gR
    2H-1,2,3-Triazole-4-carboxamide, 5-amino-2-(4-trifluoromethoxyphenyl)-
    https://spectrabase.com/spectrum/6yJ6x2xVtQ2
    2H-1,2,3-triazole-4-carboxamide, 5-amino-2-[4-(trifluoromethoxy)phenyl]-
    https://spectrabase.com/spectrum/2m2Lj0KeZoo
  5. PubChem
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