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5-(2-Chlorophenyl)-3-[3-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]phenyl]-1,2,4-oxadiazole

PubChem CID
4462697
Structure
5-(2-Chlorophenyl)-3-[3-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]phenyl]-1,2,4-oxadiazole_small.png
5-(2-Chlorophenyl)-3-[3-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]phenyl]-1,2,4-oxadiazole_3D_Structure.png
Molecular Formula
Molecular Weight
451.9 g/mol
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Dates
  • Create:
    2005-09-15
  • Modify:
    2025-01-18

1 Structures

1.1 2D Structure

Chemical Structure Depiction
5-(2-Chlorophenyl)-3-[3-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]phenyl]-1,2,4-oxadiazole.png

1.2 3D Conformer

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

5-(2-chlorophenyl)-3-[3-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]phenyl]-1,2,4-oxadiazole
Computed by Lexichem TK 2.7.0 (PubChem release 2021.05.07)

2.1.2 InChI

InChI=1S/C19H13ClF3N5OS/c1-28-17(19(21,22)23)25-26-18(28)30-10-11-5-4-6-12(9-11)15-24-16(29-27-15)13-7-2-3-8-14(13)20/h2-9H,10H2,1H3
Computed by InChI 1.0.6 (PubChem release 2021.05.07)

2.1.3 InChIKey

XOEDRTJYGIGKNB-UHFFFAOYSA-N
Computed by InChI 1.0.6 (PubChem release 2021.05.07)

2.1.4 SMILES

CN1C(=NN=C1SCC2=CC(=CC=C2)C3=NOC(=N3)C4=CC=CC=C4Cl)C(F)(F)F
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)

2.2 Molecular Formula

C19H13ClF3N5OS
Computed by PubChem 2.1 (PubChem release 2021.05.07)

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
451.9 g/mol
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
XLogP3-AA
Property Value
4.9
Reference
Computed by XLogP3 3.0 (PubChem release 2021.05.07)
Property Name
Hydrogen Bond Donor Count
Property Value
0
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Hydrogen Bond Acceptor Count
Property Value
9
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Rotatable Bond Count
Property Value
5
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Exact Mass
Property Value
451.0481434 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Monoisotopic Mass
Property Value
451.0481434 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Topological Polar Surface Area
Property Value
94.9 Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Heavy Atom Count
Property Value
30
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
577
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
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 2019.01.04)

4 Spectral Information

4.1 1D NMR Spectra

4.1.1 1H NMR Spectra

1 of 2
Instrument Name
BRUKER AC-300
Source of Sample
Maybridge Chemical Company Ltd., North Cornwall, England
Copyright
Copyright © 1991-2024 John Wiley & Sons, Inc. All Rights Reserved.
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2 of 2
Instrument Name
Varian CFT-20
Copyright
Copyright © 2009-2024 John Wiley & Sons, Inc. All Rights Reserved.
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4.1.2 13C NMR Spectra

Source of Sample
Maybridge Chemical Company Ltd., North Cornwall, England
Copyright
Copyright © 1980, 1981-2024 John Wiley & Sons, Inc. All Rights Reserved.
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4.2 IR Spectra

4.2.1 FTIR Spectra

Technique
KBr WAFER
Source of Sample
MAYBRIDGE CHEMICAL COMPANY LTD., NORTH CORNWALL, ENGLAND
Copyright
Copyright © 1980, 1981-2024 John Wiley & Sons, Inc. All Rights Reserved.
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6 Classification

6.1 PFAS and Fluorinated Organic Compounds in PubChem

7 Information Sources

  1. SpectraBase
    5-(o-CHLOROPHENYL)-3-{alpha-{[4-METHYL-5-(TRIFLUOROMETHYL)-4H-1,2,4-TRIAZOL-3-YL]THIO}-m-TOLYL}-1,2,4-OXADIAZOLE
    https://spectrabase.com/spectrum/EfpyvPf76em
    5-(o-chlorophenyl)-3-{alpha-{[4-methyl-5-(trifluoromethyl)-4H-1,2,4-triazol-3-yl]thio}-m-tolyl}-1,2,4-oxadiazole
    https://spectrabase.com/spectrum/FJ4h2Vr0DNf
    5-(o-CHLOROPHENYL)-3-{alpha-{[4-METHYL-5-(TRIFLUOROMETHYL)-4H-1,2,4-TRIAZOL-3-YL]THIO}-m-TOLYL}-1,2,4-OXADIAZOLE
    https://spectrabase.com/spectrum/59d1nk95qVU
    5-(o-CHLOROPHENYL)-3-{alpha-{[4-METHYL-5-(TRIFLUOROMETHYL)-4H-1,2,4-TRIAZOL-3-YL]THIO}-m-TOLYL}-1,2,4-OXADIAZOLE
    https://spectrabase.com/spectrum/7Pl1o4zmnyq
  2. PubChem
CONTENTS