5-[(E)-2-(4-fluorophenyl)ethenyl]-3-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1H-1,2,4-triazole

C18H13F4N3S — CID 16620106

IUPAC5-[(E)-2-(4-fluorophenyl)ethenyl]-3-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1H-1,2,4-triazole
SMILESFc1ccc(/C=C/c2nc(SCc3cccc(C(F)(F)F)c3)n[nH]2)cc1
InChIInChI=1S/C18H13F4N3S/c19-15-7-4-12(5-8-15)6-9-16-23-17(25-24-16)26-11-13-2-1-3-14(10-13)18(20,21)22/h1-10H,11H2,(H,23,24,25)/b9-6+
InChIKeyBEDWEKPJXKJAOW-RMKNXTFCSA-N
MW379.38 g/mol
LogP5.43
Rot. Bonds5

About 5-[(E)-2-(4-fluorophenyl)ethenyl]-3-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1H-1,2,4-triazole

5-[(E)-2-(4-fluorophenyl)ethenyl]-3-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1H-1,2,4-triazole (PubChem CID 16620106) has the molecular formula C18H13F4N3S and a molecular weight of 379.38 g/mol. Its IUPAC name is 5-[(E)-2-(4-fluorophenyl)ethenyl]-3-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1H-1,2,4-triazole.

Molecular Properties

Compound Name5-[(E)-2-(4-fluorophenyl)ethenyl]-3-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1H-1,2,4-triazole
PubChem CID16620106
Molecular FormulaC18H13F4N3S
Molecular Weight379.38 g/mol
Exact Mass379.08
IUPAC Name5-[(E)-2-(4-fluorophenyl)ethenyl]-3-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1H-1,2,4-triazole
SMILESFc1ccc(/C=C/c2nc(SCc3cccc(C(F)(F)F)c3)n[nH]2)cc1
InChIInChI=1S/C18H13F4N3S/c19-15-7-4-12(5-8-15)6-9-16-23-17(25-24-16)26-11-13-2-1-3-14(10-13)18(20,21)22/h1-10H,11H2,(H,23,24,25)/b9-6+
InChIKeyBEDWEKPJXKJAOW-RMKNXTFCSA-N
XLogP5.43
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.38
LogP ≤ 55.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(3-bromophenyl)methylsulfanyl]-5-[(E)-2-(4-fluorophenyl)ethenyl]-1H-1,2,4-triazole
CID 16620207
5-[(E)-2-(4-fluorophenyl)ethenyl]-3-[(2,3,4,5,6-pentafluorophenyl)methylsulfanyl]-1H-1,2,4-triazole
CID 16620216
3-[(3-methoxyphenyl)methylsulfanyl]-5-[(E)-2-phenylethenyl]-1H-1,2,4-triazole
CID 55518003
3-[[5-[(E)-2-(4-fluorophenyl)ethenyl]-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-5-thiophen-2-yl-1,2-oxazole
CID 16620290
N-methyl-3-[[5-[(E)-2-phenylethenyl]-1H-1,2,4-triazol-3-yl]sulfanylmethyl]benzamide
CID 166334982
4-[[5-[(E)-2-(4-fluorophenyl)ethenyl]-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-2-phenyl-1,3-oxazole
CID 16620225
2-[[5-[(E)-2-(4-fluorophenyl)ethenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(4-fluorophenyl)ethyl]acetamide
CID 16605376
3-[(4-fluorophenyl)methyl]-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]quinazolin-4-one
CID 3609799
5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1H-1,2,4-triazole
CID 1490765
3-[(6-fluoro-2-phenyl-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-5-[(E)-2-(4-fluorophenyl)ethenyl]-1H-1,2,4-triazole
CID 16620188
3-[2-(2,4-dichlorophenoxy)ethylsulfanyl]-5-[(E)-2-(4-fluorophenyl)ethenyl]-1H-1,2,4-triazole
CID 16620142
5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-3H-1,3,4-thiadiazole-2-thione
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Frequently Asked Questions

What is the IUPAC name of 5-[(E)-2-(4-fluorophenyl)ethenyl]-3-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1H-1,2,4-triazole?
The IUPAC name of 5-[(E)-2-(4-fluorophenyl)ethenyl]-3-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1H-1,2,4-triazole (CID 16620106) is 5-[(E)-2-(4-fluorophenyl)ethenyl]-3-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1H-1,2,4-triazole.
What is the SMILES notation for 5-[(E)-2-(4-fluorophenyl)ethenyl]-3-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1H-1,2,4-triazole?
The canonical SMILES for 5-[(E)-2-(4-fluorophenyl)ethenyl]-3-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1H-1,2,4-triazole is Fc1ccc(/C=C/c2nc(SCc3cccc(C(F)(F)F)c3)n[nH]2)cc1.
What is the InChIKey of 5-[(E)-2-(4-fluorophenyl)ethenyl]-3-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1H-1,2,4-triazole?
The InChIKey is BEDWEKPJXKJAOW-RMKNXTFCSA-N. The full InChI is InChI=1S/C18H13F4N3S/c19-15-7-4-12(5-8-15)6-9-16-23-17(25-24-16)26-11-13-2-1-3-14(10-13)18(20,21)22/h1-10H,11H2,(H,23,24,25)/b9-6+.
What are the key properties of 5-[(E)-2-(4-fluorophenyl)ethenyl]-3-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1H-1,2,4-triazole?
5-[(E)-2-(4-fluorophenyl)ethenyl]-3-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1H-1,2,4-triazole has a molecular weight of 379.38 g/mol, XLogP of 5.43, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(E)-2-(4-fluorophenyl)ethenyl]-3-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1H-1,2,4-triazole is sourced from PubChem (CID 16620106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).