An official website of the United States government

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

PubChem CID
918332
Structure
4-[3-(4-nitrophenyl)-1H-1,2,4-triazol-5-yl]pyridine_small.png
4-[3-(4-nitrophenyl)-1H-1,2,4-triazol-5-yl]pyridine_3D_Structure.png
Molecular Formula
Synonyms
  • 4-[3-(4-nitrophenyl)-1H-1,2,4-triazol-5-yl]pyridine
  • SCHEMBL18292344
  • 4-[5-(4-nitrophenyl)-2H-1,2,4-triazol-3-yl]pyridine
  • NMNQYWTYKIYHNT-UHFFFAOYSA-N
  • STK695191
Molecular Weight
267.24 g/mol
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Dates
  • Create:
    2005-07-09
  • Modify:
    2025-01-25

1 Structures

1.1 2D Structure

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

1.2 3D Conformer

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

4-[3-(4-nitrophenyl)-1H-1,2,4-triazol-5-yl]pyridine
Computed by Lexichem TK 2.7.0 (PubChem release 2021.10.14)

2.1.2 InChI

InChI=1S/C13H9N5O2/c19-18(20)11-3-1-9(2-4-11)12-15-13(17-16-12)10-5-7-14-8-6-10/h1-8H,(H,15,16,17)
Computed by InChI 1.0.6 (PubChem release 2021.10.14)

2.1.3 InChIKey

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

2.1.4 SMILES

C1=CC(=CC=C1C2=NNC(=N2)C3=CC=NC=C3)[N+](=O)[O-]
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)

2.2 Molecular Formula

C13H9N5O2
Computed by PubChem 2.2 (PubChem release 2021.10.14)

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
267.24 g/mol
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
XLogP3-AA
Property Value
2.1
Reference
Computed by XLogP3 3.0 (PubChem release 2021.10.14)
Property Name
Hydrogen Bond Donor Count
Property Value
1
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Hydrogen Bond Acceptor Count
Property Value
5
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Rotatable Bond Count
Property Value
2
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Exact Mass
Property Value
267.07562455 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Monoisotopic Mass
Property Value
267.07562455 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Topological Polar Surface Area
Property Value
100 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
334
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.
Thumbnail
Thumbnail

4.2 Mass Spectrometry

4.2.1 GC-MS

NIST Number
409382
Library
Main library
Total Peaks
72
m/z Top Peak
51
m/z 2nd Highest
267
m/z 3rd Highest
63
Thumbnail
Thumbnail

4.3 UV Spectra

4.3.1 UV-VIS Spectra

1 of 2
Copyright
Copyright © 2008-2024 John Wiley & Sons, Inc. All Rights Reserved.
Thumbnail
Thumbnail
2 of 2
Copyright
Copyright © 2008-2024 John Wiley & Sons, Inc. All Rights Reserved.
Thumbnail
Thumbnail

6 Chemical Vendors

7 Patents

7.1 Depositor-Supplied Patent Identifiers

8 Information Sources

  1. 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
    4-[5-(4-Nitrophenyl)-2H-1,2,4-triazol-3-yl]pyridine
    http://www.nist.gov/srd/nist1a.cfm
  2. SpectraBase
    5-{p-nitrophenyl)-3-(4-pyridyl)-s-triazole
    https://spectrabase.com/spectrum/oJEgv9SFpF
    5-{p-nitrophenyl)-3-(4-pyridyl)-s-triazole
    https://spectrabase.com/spectrum/EIfTbGxCG4R
    pyridine, 4-[3-(4-nitrophenyl)-1H-1,2,4-triazol-5-yl]-
    https://spectrabase.com/spectrum/3XMKvt3C7rh
  3. PubChem
CONTENTS