5-[5-[(E)-2-[3-fluoro-5-(trifluoromethyl)phenyl]ethenyl]furan-2-yl]-2H-triazole-4-carbonitrile

C16H8F4N4O — CID 122478697

IUPAC5-[5-[(E)-2-[3-fluoro-5-(trifluoromethyl)phenyl]ethenyl]furan-2-yl]-2H-triazole-4-carbonitrile
SMILESN#Cc1n[nH]nc1-c1ccc(/C=C/c2cc(F)cc(C(F)(F)F)c2)o1
InChIInChI=1S/C16H8F4N4O/c17-11-6-9(5-10(7-11)16(18,19)20)1-2-12-3-4-14(25-12)15-13(8-21)22-24-23-15/h1-7H,(H,22,23,24)/b2-1+
InChIKeyLFYSJIHUPSVGJF-OWOJBTEDSA-N
MW348.26 g/mol
LogP4.26
Rot. Bonds3

About 5-[5-[(E)-2-[3-fluoro-5-(trifluoromethyl)phenyl]ethenyl]furan-2-yl]-2H-triazole-4-carbonitrile

5-[5-[(E)-2-[3-fluoro-5-(trifluoromethyl)phenyl]ethenyl]furan-2-yl]-2H-triazole-4-carbonitrile (PubChem CID 122478697) has the molecular formula C16H8F4N4O and a molecular weight of 348.26 g/mol. Its IUPAC name is 5-[5-[(E)-2-[3-fluoro-5-(trifluoromethyl)phenyl]ethenyl]furan-2-yl]-2H-triazole-4-carbonitrile.

Molecular Properties

Compound Name5-[5-[(E)-2-[3-fluoro-5-(trifluoromethyl)phenyl]ethenyl]furan-2-yl]-2H-triazole-4-carbonitrile
PubChem CID122478697
Molecular FormulaC16H8F4N4O
Molecular Weight348.26 g/mol
Exact Mass348.06
IUPAC Name5-[5-[(E)-2-[3-fluoro-5-(trifluoromethyl)phenyl]ethenyl]furan-2-yl]-2H-triazole-4-carbonitrile
SMILESN#Cc1n[nH]nc1-c1ccc(/C=C/c2cc(F)cc(C(F)(F)F)c2)o1
InChIInChI=1S/C16H8F4N4O/c17-11-6-9(5-10(7-11)16(18,19)20)1-2-12-3-4-14(25-12)15-13(8-21)22-24-23-15/h1-7H,(H,22,23,24)/b2-1+
InChIKeyLFYSJIHUPSVGJF-OWOJBTEDSA-N
XLogP4.26
TPSA78.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.26
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-Furan-2-YL-3H-[1,2,3]triazole-4-carbonitrile
CID 12175100
5-[5-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]furan-2-yl]-2H-triazole-4-carbonitrile
CID 86765018
5-[6-(4-fluorophenyl)-1-benzofuran-2-yl]-2H-triazole-4-carbonitrile
CID 90468608
5-[6-(2-fluorophenyl)-1-benzofuran-2-yl]-2H-triazole-4-carbonitrile
CID 117821807
5-[5-[(E)-2-(4-fluorophenyl)ethenyl]furan-2-yl]-2H-triazole-4-carbonitrile
CID 117821822
5-[3-(1-benzofuran-2-yl)-4-fluorophenyl]-2H-triazole-4-carbonitrile
CID 117821834
5-[4-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]furan-2-yl]-2H-triazole-4-carbonitrile
CID 122447300
5-[3-(1-benzofuran-2-yl)-5-(trifluoromethoxy)phenyl]-2H-triazole-4-carbonitrile
CID 122478017
5-[3-(7-fluoro-1-benzofuran-2-yl)phenyl]-2H-triazole-4-carbonitrile
CID 122478036
5-[3-(furan-3-yl)-5-(trifluoromethyl)phenyl]-2H-triazole-4-carbonitrile
CID 122478052
5-[3-(5-fluoro-1-benzofuran-2-yl)phenyl]-2H-triazole-4-carbonitrile
CID 122478091
5-[2-(furan-3-yl)-5-(trifluoromethyl)phenyl]-2H-triazole-4-carbonitrile
CID 122478291

Frequently Asked Questions

What is the IUPAC name of 5-[5-[(E)-2-[3-fluoro-5-(trifluoromethyl)phenyl]ethenyl]furan-2-yl]-2H-triazole-4-carbonitrile?
The IUPAC name of 5-[5-[(E)-2-[3-fluoro-5-(trifluoromethyl)phenyl]ethenyl]furan-2-yl]-2H-triazole-4-carbonitrile (CID 122478697) is 5-[5-[(E)-2-[3-fluoro-5-(trifluoromethyl)phenyl]ethenyl]furan-2-yl]-2H-triazole-4-carbonitrile.
What is the SMILES notation for 5-[5-[(E)-2-[3-fluoro-5-(trifluoromethyl)phenyl]ethenyl]furan-2-yl]-2H-triazole-4-carbonitrile?
The canonical SMILES for 5-[5-[(E)-2-[3-fluoro-5-(trifluoromethyl)phenyl]ethenyl]furan-2-yl]-2H-triazole-4-carbonitrile is N#Cc1n[nH]nc1-c1ccc(/C=C/c2cc(F)cc(C(F)(F)F)c2)o1.
What is the InChIKey of 5-[5-[(E)-2-[3-fluoro-5-(trifluoromethyl)phenyl]ethenyl]furan-2-yl]-2H-triazole-4-carbonitrile?
The InChIKey is LFYSJIHUPSVGJF-OWOJBTEDSA-N. The full InChI is InChI=1S/C16H8F4N4O/c17-11-6-9(5-10(7-11)16(18,19)20)1-2-12-3-4-14(25-12)15-13(8-21)22-24-23-15/h1-7H,(H,22,23,24)/b2-1+.
What are the key properties of 5-[5-[(E)-2-[3-fluoro-5-(trifluoromethyl)phenyl]ethenyl]furan-2-yl]-2H-triazole-4-carbonitrile?
5-[5-[(E)-2-[3-fluoro-5-(trifluoromethyl)phenyl]ethenyl]furan-2-yl]-2H-triazole-4-carbonitrile has a molecular weight of 348.26 g/mol, XLogP of 4.26, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-[(E)-2-[3-fluoro-5-(trifluoromethyl)phenyl]ethenyl]furan-2-yl]-2H-triazole-4-carbonitrile is sourced from PubChem (CID 122478697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).