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

C17H12F3N3S — CID 155653503

IUPAC4-[(E)-2-[4-[4-(trifluoromethylsulfanyl)phenyl]phenyl]ethenyl]-2H-triazole
SMILESFC(F)(F)Sc1ccc(-c2ccc(/C=C/c3cn[nH]n3)cc2)cc1
InChIInChI=1S/C17H12F3N3S/c18-17(19,20)24-16-9-6-14(7-10-16)13-4-1-12(2-5-13)3-8-15-11-21-23-22-15/h1-11H,(H,21,22,23)/b8-3+
InChIKeyOBQPEVLIQFRLLP-FPYGCLRLSA-N
MW347.37 g/mol
LogP5.25
Rot. Bonds4

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

4-[(E)-2-[4-[4-(trifluoromethylsulfanyl)phenyl]phenyl]ethenyl]-2H-triazole (PubChem CID 155653503) has the molecular formula C17H12F3N3S and a molecular weight of 347.37 g/mol. Its IUPAC name is 4-[(E)-2-[4-[4-(trifluoromethylsulfanyl)phenyl]phenyl]ethenyl]-2H-triazole.

Molecular Properties

Compound Name4-[(E)-2-[4-[4-(trifluoromethylsulfanyl)phenyl]phenyl]ethenyl]-2H-triazole
PubChem CID155653503
Molecular FormulaC17H12F3N3S
Molecular Weight347.37 g/mol
Exact Mass347.07
IUPAC Name4-[(E)-2-[4-[4-(trifluoromethylsulfanyl)phenyl]phenyl]ethenyl]-2H-triazole
SMILESFC(F)(F)Sc1ccc(-c2ccc(/C=C/c3cn[nH]n3)cc2)cc1
InChIInChI=1S/C17H12F3N3S/c18-17(19,20)24-16-9-6-14(7-10-16)13-4-1-12(2-5-13)3-8-15-11-21-23-22-15/h1-11H,(H,21,22,23)/b8-3+
InChIKeyOBQPEVLIQFRLLP-FPYGCLRLSA-N
XLogP5.25
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500347.37
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[(E)-2-[4-[4-(trifluoromethylsulfanyl)phenyl]phenyl]ethenyl]-2H-triazole?
The IUPAC name of 4-[(E)-2-[4-[4-(trifluoromethylsulfanyl)phenyl]phenyl]ethenyl]-2H-triazole (CID 155653503) is 4-[(E)-2-[4-[4-(trifluoromethylsulfanyl)phenyl]phenyl]ethenyl]-2H-triazole.
What is the SMILES notation for 4-[(E)-2-[4-[4-(trifluoromethylsulfanyl)phenyl]phenyl]ethenyl]-2H-triazole?
The canonical SMILES for 4-[(E)-2-[4-[4-(trifluoromethylsulfanyl)phenyl]phenyl]ethenyl]-2H-triazole is FC(F)(F)Sc1ccc(-c2ccc(/C=C/c3cn[nH]n3)cc2)cc1.
What is the InChIKey of 4-[(E)-2-[4-[4-(trifluoromethylsulfanyl)phenyl]phenyl]ethenyl]-2H-triazole?
The InChIKey is OBQPEVLIQFRLLP-FPYGCLRLSA-N. The full InChI is InChI=1S/C17H12F3N3S/c18-17(19,20)24-16-9-6-14(7-10-16)13-4-1-12(2-5-13)3-8-15-11-21-23-22-15/h1-11H,(H,21,22,23)/b8-3+.
What are the key properties of 4-[(E)-2-[4-[4-(trifluoromethylsulfanyl)phenyl]phenyl]ethenyl]-2H-triazole?
4-[(E)-2-[4-[4-(trifluoromethylsulfanyl)phenyl]phenyl]ethenyl]-2H-triazole has a molecular weight of 347.37 g/mol, XLogP of 5.25, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-2-[4-[4-(trifluoromethylsulfanyl)phenyl]phenyl]ethenyl]-2H-triazole is sourced from PubChem (CID 155653503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).