4-[(E)-2-[4-(trifluoromethylsulfanyl)phenyl]ethenyl]-2H-triazole

C11H8F3N3S — CID 155653630

IUPAC4-[(E)-2-[4-(trifluoromethylsulfanyl)phenyl]ethenyl]-2H-triazole
SMILESFC(F)(F)Sc1ccc(/C=C/c2cn[nH]n2)cc1
InChIInChI=1S/C11H8F3N3S/c12-11(13,14)18-10-5-2-8(3-6-10)1-4-9-7-15-17-16-9/h1-7H,(H,15,16,17)/b4-1+
InChIKeyCEMNGDMSEYQREY-DAFODLJHSA-N
MW271.27 g/mol
LogP3.59
Rot. Bonds3

About 4-[(E)-2-[4-(trifluoromethylsulfanyl)phenyl]ethenyl]-2H-triazole

4-[(E)-2-[4-(trifluoromethylsulfanyl)phenyl]ethenyl]-2H-triazole (PubChem CID 155653630) has the molecular formula C11H8F3N3S and a molecular weight of 271.27 g/mol. Its IUPAC name is 4-[(E)-2-[4-(trifluoromethylsulfanyl)phenyl]ethenyl]-2H-triazole.

Molecular Properties

Compound Name4-[(E)-2-[4-(trifluoromethylsulfanyl)phenyl]ethenyl]-2H-triazole
PubChem CID155653630
Molecular FormulaC11H8F3N3S
Molecular Weight271.27 g/mol
Exact Mass271.04
IUPAC Name4-[(E)-2-[4-(trifluoromethylsulfanyl)phenyl]ethenyl]-2H-triazole
SMILESFC(F)(F)Sc1ccc(/C=C/c2cn[nH]n2)cc1
InChIInChI=1S/C11H8F3N3S/c12-11(13,14)18-10-5-2-8(3-6-10)1-4-9-7-15-17-16-9/h1-7H,(H,15,16,17)/b4-1+
InChIKeyCEMNGDMSEYQREY-DAFODLJHSA-N
XLogP3.59
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.27
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-((4-(trifluoromethyl)phen-yl)thio)-1H-1,2,3-triazole-4-carboxylic acid
CID 155653463
5-(p-tolylthio)-1H-1,2,3-triazole-4-carboxylic acid
CID 57226453
4-(2-Phenylethenyl)-2H-1,2,3-triazole
CID 54109008
4-[(E)-2-phenylethenyl]-2H-triazole
CID 57462295
4-[2-(4-fluorophenyl)ethenyl]-2H-triazole
CID 141281528
4-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-2H-triazole
CID 155653376
4-[[4-(trifluoromethylsulfanyl)phenyl]methylsulfanyl]-2H-triazole
CID 155653384
4-[(E)-2-(2-fluorophenyl)ethenyl]-2H-triazole
CID 155653441
4-[(E)-2-[4-[4-(trifluoromethylsulfanyl)phenyl]phenyl]ethenyl]-2H-triazole
CID 155653503
pentafluoro-[4-[(E)-2-(2H-triazol-4-yl)ethenyl]phenyl]-lambda6-sulfane
CID 155653634
pentafluoro-[4-[4-[(E)-2-(2H-triazol-4-yl)ethenyl]phenyl]phenyl]-lambda6-sulfane
CID 155653638
4-[[3-(trifluoromethyl)phenyl]sulfanylmethyl]-2H-triazole
CID 175991130

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-2-[4-(trifluoromethylsulfanyl)phenyl]ethenyl]-2H-triazole?
The IUPAC name of 4-[(E)-2-[4-(trifluoromethylsulfanyl)phenyl]ethenyl]-2H-triazole (CID 155653630) is 4-[(E)-2-[4-(trifluoromethylsulfanyl)phenyl]ethenyl]-2H-triazole.
What is the SMILES notation for 4-[(E)-2-[4-(trifluoromethylsulfanyl)phenyl]ethenyl]-2H-triazole?
The canonical SMILES for 4-[(E)-2-[4-(trifluoromethylsulfanyl)phenyl]ethenyl]-2H-triazole is FC(F)(F)Sc1ccc(/C=C/c2cn[nH]n2)cc1.
What is the InChIKey of 4-[(E)-2-[4-(trifluoromethylsulfanyl)phenyl]ethenyl]-2H-triazole?
The InChIKey is CEMNGDMSEYQREY-DAFODLJHSA-N. The full InChI is InChI=1S/C11H8F3N3S/c12-11(13,14)18-10-5-2-8(3-6-10)1-4-9-7-15-17-16-9/h1-7H,(H,15,16,17)/b4-1+.
What are the key properties of 4-[(E)-2-[4-(trifluoromethylsulfanyl)phenyl]ethenyl]-2H-triazole?
4-[(E)-2-[4-(trifluoromethylsulfanyl)phenyl]ethenyl]-2H-triazole has a molecular weight of 271.27 g/mol, XLogP of 3.59, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-2-[4-(trifluoromethylsulfanyl)phenyl]ethenyl]-2H-triazole is sourced from PubChem (CID 155653630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).