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2-((4-Chloro-6-(ethylamino)-1,3,5-triazin-2-yl)amino)-2-methylbutanenitrile

PubChem CID
3522487
Structure
2-((4-Chloro-6-(ethylamino)-1,3,5-triazin-2-yl)amino)-2-methylbutanenitrile_small.png
2-((4-Chloro-6-(ethylamino)-1,3,5-triazin-2-yl)amino)-2-methylbutanenitrile_3D_Structure.png
Molecular Formula
Synonyms
  • 2-[[4-chloro-6-(ethylamino)-1,3,5-triazin-2-yl]amino]-2-methylbutanenitrile
  • 2-{[4-chloro-6-(ethylamino)-1,3,5-triazin-2-yl]amino}-2-methylbutanenitrile
  • CHEBI:30265
  • 21725-47-3
  • 2-((4-Chloro-6-(ethylamino)-1,3,5-triazin-2-yl)amino)-2-methylbutanenitrile
Molecular Weight
254.72 g/mol
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Dates
  • Create:
    2004-09-16
  • Modify:
    2025-01-18
Description
2-{[4-chloro-6-(ethylamino)-1,3,5-triazin-2-yl]amino}-2-methylbutanenitrile is a 1,3,5-triazinylamino nitrile, a chloro-1,3,5-triazine and a diamino-1,3,5-triazine. It is functionally related to a cyanazine.

1 Structures

1.1 2D Structure

Chemical Structure Depiction
2-((4-Chloro-6-(ethylamino)-1,3,5-triazin-2-yl)amino)-2-methylbutanenitrile.png

1.2 3D Conformer

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

2-[[4-chloro-6-(ethylamino)-1,3,5-triazin-2-yl]amino]-2-methylbutanenitrile
Computed by LexiChem 2.6.6 (PubChem release 2019.06.18)

2.1.2 InChI

InChI=1S/C10H15ClN6/c1-4-10(3,6-12)17-9-15-7(11)14-8(16-9)13-5-2/h4-5H2,1-3H3,(H2,13,14,15,16,17)
Computed by InChI 1.0.5 (PubChem release 2019.06.18)

2.1.3 InChIKey

IUCVBFHDSFSEIK-UHFFFAOYSA-N
Computed by InChI 1.0.5 (PubChem release 2019.06.18)

2.1.4 SMILES

CCC(C)(C#N)NC1=NC(=NC(=N1)NCC)Cl
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)

2.2 Molecular Formula

C10H15ClN6
Computed by PubChem 2.1 (PubChem release 2019.06.18)

2.3 Other Identifiers

2.3.1 CAS

2.3.2 ChEBI ID

2.3.3 DSSTox Substance ID

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
254.72 g/mol
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
XLogP3
Property Value
2.7
Reference
Computed by XLogP3 3.0 (PubChem release 2019.06.18)
Property Name
Hydrogen Bond Donor Count
Property Value
2
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Hydrogen Bond Acceptor Count
Property Value
6
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Rotatable Bond Count
Property Value
5
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Exact Mass
Property Value
254.1046722 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Monoisotopic Mass
Property Value
254.1046722 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Topological Polar Surface Area
Property Value
86.5 Ų
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Heavy Atom Count
Property Value
17
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
290
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
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
1
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 2011.04.04)

5 Chemical Vendors

6 Literature

6.1 Consolidated References

6.2 Springer Nature References

6.3 Chemical Co-Occurrences in Literature

7 Patents

7.1 Depositor-Supplied Patent Identifiers

7.2 Chemical Co-Occurrences in Patents

7.3 Chemical-Disease Co-Occurrences in Patents

8 Classification

8.1 ChEBI Ontology

8.2 MolGenie Organic Chemistry Ontology

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/
    2-[[4-Chloro-6-(ethylamino)-1,3,5-triazin-2-yl]amino]-2-methylbutanenitrile
    https://commonchemistry.cas.org/detail?cas_rn=21725-47-3
  2. EPA DSSTox
    2-[[4-Chloro-6-(ethylamino)-1,3,5-triazin-2-yl]amino]-2-methylbutanenitrile
    https://comptox.epa.gov/dashboard/DTXSID301142636
  3. ChEBI
    2-{[4-chloro-6-(ethylamino)-1,3,5-triazin-2-yl]amino}-2-methylbutanenitrile
    https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:30265
  4. Springer Nature
  5. Wikidata
    2-{[4-chloro-6-(ethylamino)-1,3,5-triazin-2-yl]amino}-2-methylbutanenitrile
    https://www.wikidata.org/wiki/Q27111636
  6. PubChem
  7. MolGenie
    MolGenie Organic Chemistry Ontology
    https://github.com/MolGenie/ontology/
CONTENTS