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4-(4-Methoxyphenyl)-5-[4-(trifluoromethoxy)phenyl]-4H-1,2,4-triazole-3-thiol

PubChem CID
2744926
Structure
4-(4-Methoxyphenyl)-5-[4-(trifluoromethoxy)phenyl]-4H-1,2,4-triazole-3-thiol_small.png
4-(4-Methoxyphenyl)-5-[4-(trifluoromethoxy)phenyl]-4H-1,2,4-triazole-3-thiol_3D_Structure.png
Molecular Formula
Synonyms
  • 263707-22-8
  • 4-(4-Methoxyphenyl)-5-[4-(trifluoromethoxy)phenyl]-4H-1,2,4-triazole-3-thiol
  • 4-(4-Methoxyphenyl)-5-(4-(trifluoromethoxy)phenyl)-4H-1,2,4-Triazole-3-thiol
  • 4-(4-methoxyphenyl)-3-[4-(trifluoromethoxy)phenyl]-1H-1,2,4-triazole-5-thione
  • 4-(4-Methoxyphenyl)-5-[4-(trifluoromethoxy)-phenyl]-4H-1,2,4-triazole-3-thiol
Molecular Weight
367.3 g/mol
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Dates
  • Create:
    2005-07-19
  • Modify:
    2025-01-18

1 Structures

1.1 2D Structure

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

1.2 3D Conformer

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

4-(4-methoxyphenyl)-3-[4-(trifluoromethoxy)phenyl]-1H-1,2,4-triazole-5-thione
Computed by Lexichem TK 2.7.0 (PubChem release 2021.10.14)

2.1.2 InChI

InChI=1S/C16H12F3N3O2S/c1-23-12-8-4-11(5-9-12)22-14(20-21-15(22)25)10-2-6-13(7-3-10)24-16(17,18)19/h2-9H,1H3,(H,21,25)
Computed by InChI 1.0.6 (PubChem release 2021.10.14)

2.1.3 InChIKey

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

2.1.4 SMILES

COC1=CC=C(C=C1)N2C(=NNC2=S)C3=CC=C(C=C3)OC(F)(F)F
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)

2.2 Molecular Formula

C16H12F3N3O2S
Computed by PubChem 2.2 (PubChem release 2021.10.14)

2.3 Other Identifiers

2.3.1 CAS

2.3.2 DSSTox Substance ID

2.3.3 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
367.3 g/mol
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
XLogP3-AA
Property Value
4.3
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
7
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Rotatable Bond Count
Property Value
4
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Exact Mass
Property Value
367.06023229 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Monoisotopic Mass
Property Value
367.06023229 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Topological Polar Surface Area
Property Value
78.2 Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Heavy Atom Count
Property Value
25
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
513
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)

5 Chemical Vendors

6 Patents

6.1 Depositor-Supplied Patent Identifiers

6.2 WIPO PATENTSCOPE

7 Classification

7.1 PFAS and Fluorinated Organic Compounds in PubChem

7.2 MolGenie Organic Chemistry Ontology

8 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-Dihydro-4-(4-methoxyphenyl)-5-[4-(trifluoromethoxy)phenyl]-3H-1,2,4-triazole-3-thione
    https://commonchemistry.cas.org/detail?cas_rn=263707-22-8
  2. EPA DSSTox
    4-(4-Methoxyphenyl)-5-[4-(trifluoromethoxy)phenyl]-2,4-dihydro-3H-1,2,4-triazole-3-thione
    https://comptox.epa.gov/dashboard/DTXSID80372550
  3. Wikidata
    4-(4-Methoxyphenyl)-5-[4-(trifluoromethoxy)phenyl]-2,4-dihydro-3H-1,2,4-triazole-3-thione
    https://www.wikidata.org/wiki/Q82160324
  4. PubChem
  5. MolGenie
    MolGenie Organic Chemistry Ontology
    https://github.com/MolGenie/ontology/
  6. PATENTSCOPE (WIPO)
CONTENTS