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4,5-Diphenyl-1H-1,2,3-triazol-1-amine

PubChem CID
271096
Structure
4,5-Diphenyl-1H-1,2,3-triazol-1-amine_small.png
4,5-Diphenyl-1H-1,2,3-triazol-1-amine_3D_Structure.png
Molecular Formula
Synonyms
  • 4,5-diphenyltriazol-1-amine
  • 4,5-Diphenyl-1H-1,2,3-triazol-1-amine
  • 40788-61-2
  • NSC114497
  • SCHEMBL458167
Molecular Weight
236.27 g/mol
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Dates
  • Create:
    2005-03-26
  • Modify:
    2024-12-07

1 Structures

1.1 2D Structure

Chemical Structure Depiction
4,5-Diphenyl-1H-1,2,3-triazol-1-amine.png

1.2 3D Conformer

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

4,5-diphenyltriazol-1-amine
Computed by Lexichem TK 2.7.0 (PubChem release 2021.10.14)

2.1.2 InChI

InChI=1S/C14H12N4/c15-18-14(12-9-5-2-6-10-12)13(16-17-18)11-7-3-1-4-8-11/h1-10H,15H2
Computed by InChI 1.0.6 (PubChem release 2021.10.14)

2.1.3 InChIKey

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

2.1.4 SMILES

C1=CC=C(C=C1)C2=C(N(N=N2)N)C3=CC=CC=C3
Computed by OEChem 2.3.0 (PubChem release 2021.10.14)

2.2 Molecular Formula

C14H12N4
Computed by PubChem 2.2 (PubChem release 2021.10.14)

2.3 Other Identifiers

2.3.1 CAS

40788-61-2

2.3.2 DSSTox Substance ID

2.3.3 NSC Number

2.3.4 Wikidata

2.4 Synonyms

2.4.1 Depositor-Supplied Synonyms

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
236.27 g/mol
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
XLogP3-AA
Property Value
2.8
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
3
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
236.106196400 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Monoisotopic Mass
Property Value
236.106196400 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Topological Polar Surface Area
Property Value
56.7Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
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
259
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 Mass Spectrometry

4.1.1 GC-MS

1 of 3
View All
NIST Number
197091
Library
Main library
Total Peaks
155
m/z Top Peak
192
m/z 2nd Highest
105
m/z 3rd Highest
178
Thumbnail
Thumbnail
2 of 3
View All
Source of Spectrum
Chemical Concepts, A Wiley Division, Weinheim, Germany
Copyright
Copyright © 2002-2024 Wiley-VCH Verlag GmbH & Co. KGaA. All Rights Reserved.
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6 Chemical Vendors

7 Literature

7.1 Consolidated References

7.2 Thieme References

8 Patents

8.1 Depositor-Supplied Patent Identifiers

8.2 WIPO PATENTSCOPE

8.3 Chemical Co-Occurrences in Patents

8.4 Chemical-Disease Co-Occurrences in Patents

9 Biological Test Results

9.1 BioAssay Results

10 Information Sources

  1. DTP/NCI
    LICENSE
    Unless otherwise indicated, all text within NCI products is free of copyright and may be reused without our permission. Credit the National Cancer Institute as the source.
    https://www.cancer.gov/policies/copyright-reuse
  2. EPA DSSTox
    4,5-Diphenyl-1H-1,2,3-triazol-1-amine
    https://comptox.epa.gov/dashboard/DTXSID50297145
  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
    1,2,3(1H)-Triazole, 1-amino-4,5-diphenyl-
    http://www.nist.gov/srd/nist1a.cfm
  4. SpectraBase
    (4,5-diphenyltriazol-1-yl)amine
    https://spectrabase.com/spectrum/8QocK3K102p
  5. Thieme Chemistry
    LICENSE
    The Thieme Chemistry contribution within PubChem is provided under a CC-BY-NC-ND 4.0 license, unless otherwise stated.
    https://creativecommons.org/licenses/by-nc-nd/4.0/
  6. Wikidata
    4,5-Diphenyl-1H-1,2,3-triazol-1-amine
    https://www.wikidata.org/wiki/Q82038116
  7. PubChem
  8. PATENTSCOPE (WIPO)
CONTENTS