An official website of the United States government

3,7-Di(2-furyl)tetrahydro-1H,5H-(1,2,4)triazolo(1,2-a)(1,2,4)triazole-1,5-dione

PubChem CID
300462
Structure
3,7-Di(2-furyl)tetrahydro-1H,5H-(1,2,4)triazolo(1,2-a)(1,2,4)triazole-1,5-dione_small.png
3,7-Di(2-furyl)tetrahydro-1H,5H-(1,2,4)triazolo(1,2-a)(1,2,4)triazole-1,5-dione_3D_Structure.png
Molecular Formula
Synonyms
  • 62442-25-5
  • NSC174930
  • NSC 174930
  • 3,7-Di(2-furyl)tetrahydro-1H,5H-(1,2,4)triazolo(1,2-a)(1,2,4)triazole-1,5-dione
  • 3,7-Di(2-furyl)tetrahydro-1H,5H-[1,2,4]triazolo[1,2-a][1,2,4]triazole-1,5-dione
Molecular Weight
274.23 g/mol
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Dates
  • Create:
    2005-03-26
  • Modify:
    2025-01-18

1 Structures

1.1 2D Structure

Chemical Structure Depiction
3,7-Di(2-furyl)tetrahydro-1H,5H-(1,2,4)triazolo(1,2-a)(1,2,4)triazole-1,5-dione.png

1.2 3D Conformer

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

1,5-bis(furan-2-yl)-1,2,5,6-tetrahydro-[1,2,4]triazolo[1,2-a][1,2,4]triazole-3,7-dione
Computed by Lexichem TK 2.7.0 (PubChem release 2024.11.20)

2.1.2 InChI

InChI=1S/C12H10N4O4/c17-11-13-9(7-3-1-5-19-7)15-12(18)14-10(16(11)15)8-4-2-6-20-8/h1-6,9-10H,(H,13,17)(H,14,18)
Computed by InChI 1.07.0 (PubChem release 2024.11.20)

2.1.3 InChIKey

UMQAGLYYNVQUOZ-UHFFFAOYSA-N
Computed by InChI 1.07.0 (PubChem release 2024.11.20)

2.1.4 SMILES

C1=COC(=C1)C2NC(=O)N3N2C(=O)NC3C4=CC=CO4
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)

2.2 Molecular Formula

C12H10N4O4
Computed by PubChem 2.2 (PubChem release 2024.11.20)

2.3 Other Identifiers

2.3.1 CAS

62442-25-5

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
274.23 g/mol
Reference
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Property Name
XLogP3-AA
Property Value
0.1
Reference
Computed by XLogP3 3.0 (PubChem release 2024.11.20)
Property Name
Hydrogen Bond Donor Count
Property Value
2
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Hydrogen Bond Acceptor Count
Property Value
4
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Rotatable Bond Count
Property Value
2
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Exact Mass
Property Value
274.07020481 Da
Reference
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Property Name
Monoisotopic Mass
Property Value
274.07020481 Da
Reference
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Property Name
Topological Polar Surface Area
Property Value
91 Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
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
405
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
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
2
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)

5 Chemical Vendors

6 Biological Test Results

6.1 BioAssay Results

7 Classification

7.1 ChemIDplus

8 Information Sources

  1. ChemIDplus
    3,7-Di(2-furyl)tetrahydro-1H,5H-(1,2,4)triazolo(1,2-a)(1,2,4)triazole-1,5-dione
    https://pubchem.ncbi.nlm.nih.gov/substance/?source=chemidplus&sourceid=0062442255
    ChemIDplus Chemical Information Classification
    https://pubchem.ncbi.nlm.nih.gov/source/ChemIDplus
  2. 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
  3. EPA DSSTox
    1,5-Di(furan-2-yl)-1H,5H-[1,2,4]triazolo[1,2-a][1,2,4]triazole-3,7-diol
    https://comptox.epa.gov/dashboard/DTXSID40978012
  4. Wikidata
    1,5-Di(furan-2-yl)-1H,5H-[1,2,4]triazolo[1,2-a][1,2,4]triazole-3,7-diol
    https://www.wikidata.org/wiki/Q82963359
  5. PubChem
CONTENTS