3-[2-(2,4-dichlorophenoxy)ethylsulfanyl]-5-[(E)-2-(4-fluorophenyl)ethenyl]-1H-1,2,4-triazole

C18H14Cl2FN3OS — CID 16620142

IUPAC3-[2-(2,4-dichlorophenoxy)ethylsulfanyl]-5-[(E)-2-(4-fluorophenyl)ethenyl]-1H-1,2,4-triazole
SMILESFc1ccc(/C=C/c2nc(SCCOc3ccc(Cl)cc3Cl)n[nH]2)cc1
InChIInChI=1S/C18H14Cl2FN3OS/c19-13-4-7-16(15(20)11-13)25-9-10-26-18-22-17(23-24-18)8-3-12-1-5-14(21)6-2-12/h1-8,11H,9-10H2,(H,22,23,24)/b8-3+
InChIKeyGCVJOZAOMZIVMS-FPYGCLRLSA-N
MW410.30 g/mol
LogP5.59
Rot. Bonds7

About 3-[2-(2,4-dichlorophenoxy)ethylsulfanyl]-5-[(E)-2-(4-fluorophenyl)ethenyl]-1H-1,2,4-triazole

3-[2-(2,4-dichlorophenoxy)ethylsulfanyl]-5-[(E)-2-(4-fluorophenyl)ethenyl]-1H-1,2,4-triazole (PubChem CID 16620142) has the molecular formula C18H14Cl2FN3OS and a molecular weight of 410.30 g/mol. Its IUPAC name is 3-[2-(2,4-dichlorophenoxy)ethylsulfanyl]-5-[(E)-2-(4-fluorophenyl)ethenyl]-1H-1,2,4-triazole.

Molecular Properties

Compound Name3-[2-(2,4-dichlorophenoxy)ethylsulfanyl]-5-[(E)-2-(4-fluorophenyl)ethenyl]-1H-1,2,4-triazole
PubChem CID16620142
Molecular FormulaC18H14Cl2FN3OS
Molecular Weight410.30 g/mol
Exact Mass409.02
IUPAC Name3-[2-(2,4-dichlorophenoxy)ethylsulfanyl]-5-[(E)-2-(4-fluorophenyl)ethenyl]-1H-1,2,4-triazole
SMILESFc1ccc(/C=C/c2nc(SCCOc3ccc(Cl)cc3Cl)n[nH]2)cc1
InChIInChI=1S/C18H14Cl2FN3OS/c19-13-4-7-16(15(20)11-13)25-9-10-26-18-22-17(23-24-18)8-3-12-1-5-14(21)6-2-12/h1-8,11H,9-10H2,(H,22,23,24)/b8-3+
InChIKeyGCVJOZAOMZIVMS-FPYGCLRLSA-N
XLogP5.59
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.30
LogP ≤ 55.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(2,4-dichlorophenoxy)ethylsulfanyl]-5-[(E)-2-(4-fluorophenyl)ethenyl]-1H-1,2,4-triazole?
The IUPAC name of 3-[2-(2,4-dichlorophenoxy)ethylsulfanyl]-5-[(E)-2-(4-fluorophenyl)ethenyl]-1H-1,2,4-triazole (CID 16620142) is 3-[2-(2,4-dichlorophenoxy)ethylsulfanyl]-5-[(E)-2-(4-fluorophenyl)ethenyl]-1H-1,2,4-triazole.
What is the SMILES notation for 3-[2-(2,4-dichlorophenoxy)ethylsulfanyl]-5-[(E)-2-(4-fluorophenyl)ethenyl]-1H-1,2,4-triazole?
The canonical SMILES for 3-[2-(2,4-dichlorophenoxy)ethylsulfanyl]-5-[(E)-2-(4-fluorophenyl)ethenyl]-1H-1,2,4-triazole is Fc1ccc(/C=C/c2nc(SCCOc3ccc(Cl)cc3Cl)n[nH]2)cc1.
What is the InChIKey of 3-[2-(2,4-dichlorophenoxy)ethylsulfanyl]-5-[(E)-2-(4-fluorophenyl)ethenyl]-1H-1,2,4-triazole?
The InChIKey is GCVJOZAOMZIVMS-FPYGCLRLSA-N. The full InChI is InChI=1S/C18H14Cl2FN3OS/c19-13-4-7-16(15(20)11-13)25-9-10-26-18-22-17(23-24-18)8-3-12-1-5-14(21)6-2-12/h1-8,11H,9-10H2,(H,22,23,24)/b8-3+.
What are the key properties of 3-[2-(2,4-dichlorophenoxy)ethylsulfanyl]-5-[(E)-2-(4-fluorophenyl)ethenyl]-1H-1,2,4-triazole?
3-[2-(2,4-dichlorophenoxy)ethylsulfanyl]-5-[(E)-2-(4-fluorophenyl)ethenyl]-1H-1,2,4-triazole has a molecular weight of 410.30 g/mol, XLogP of 5.59, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2,4-dichlorophenoxy)ethylsulfanyl]-5-[(E)-2-(4-fluorophenyl)ethenyl]-1H-1,2,4-triazole is sourced from PubChem (CID 16620142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).