5-[3-bromo-4-[3-(trifluoromethyl)phenoxy]phenyl]-2H-triazole-4-carbonitrile

C16H8BrF3N4O — CID 122477799

IUPAC5-[3-bromo-4-[3-(trifluoromethyl)phenoxy]phenyl]-2H-triazole-4-carbonitrile
SMILESN#Cc1n[nH]nc1-c1ccc(Oc2cccc(C(F)(F)F)c2)c(Br)c1
InChIInChI=1S/C16H8BrF3N4O/c17-12-6-9(15-13(8-21)22-24-23-15)4-5-14(12)25-11-3-1-2-10(7-11)16(18,19)20/h1-7H,(H,22,23,24)
InChIKeyFBYKHXFMNCSWGB-UHFFFAOYSA-N
MW409.17 g/mol
LogP4.92
Rot. Bonds3

About 5-[3-bromo-4-[3-(trifluoromethyl)phenoxy]phenyl]-2H-triazole-4-carbonitrile

5-[3-bromo-4-[3-(trifluoromethyl)phenoxy]phenyl]-2H-triazole-4-carbonitrile (PubChem CID 122477799) has the molecular formula C16H8BrF3N4O and a molecular weight of 409.17 g/mol. Its IUPAC name is 5-[3-bromo-4-[3-(trifluoromethyl)phenoxy]phenyl]-2H-triazole-4-carbonitrile.

Molecular Properties

Compound Name5-[3-bromo-4-[3-(trifluoromethyl)phenoxy]phenyl]-2H-triazole-4-carbonitrile
PubChem CID122477799
Molecular FormulaC16H8BrF3N4O
Molecular Weight409.17 g/mol
Exact Mass407.98
IUPAC Name5-[3-bromo-4-[3-(trifluoromethyl)phenoxy]phenyl]-2H-triazole-4-carbonitrile
SMILESN#Cc1n[nH]nc1-c1ccc(Oc2cccc(C(F)(F)F)c2)c(Br)c1
InChIInChI=1S/C16H8BrF3N4O/c17-12-6-9(15-13(8-21)22-24-23-15)4-5-14(12)25-11-3-1-2-10(7-11)16(18,19)20/h1-7H,(H,22,23,24)
InChIKeyFBYKHXFMNCSWGB-UHFFFAOYSA-N
XLogP4.92
TPSA74.59 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.17
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[3-bromo-4-[3-(trifluoromethyl)phenoxy]phenyl]-2H-triazole-4-carbonitrile?
The IUPAC name of 5-[3-bromo-4-[3-(trifluoromethyl)phenoxy]phenyl]-2H-triazole-4-carbonitrile (CID 122477799) is 5-[3-bromo-4-[3-(trifluoromethyl)phenoxy]phenyl]-2H-triazole-4-carbonitrile.
What is the SMILES notation for 5-[3-bromo-4-[3-(trifluoromethyl)phenoxy]phenyl]-2H-triazole-4-carbonitrile?
The canonical SMILES for 5-[3-bromo-4-[3-(trifluoromethyl)phenoxy]phenyl]-2H-triazole-4-carbonitrile is N#Cc1n[nH]nc1-c1ccc(Oc2cccc(C(F)(F)F)c2)c(Br)c1.
What is the InChIKey of 5-[3-bromo-4-[3-(trifluoromethyl)phenoxy]phenyl]-2H-triazole-4-carbonitrile?
The InChIKey is FBYKHXFMNCSWGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H8BrF3N4O/c17-12-6-9(15-13(8-21)22-24-23-15)4-5-14(12)25-11-3-1-2-10(7-11)16(18,19)20/h1-7H,(H,22,23,24).
What are the key properties of 5-[3-bromo-4-[3-(trifluoromethyl)phenoxy]phenyl]-2H-triazole-4-carbonitrile?
5-[3-bromo-4-[3-(trifluoromethyl)phenoxy]phenyl]-2H-triazole-4-carbonitrile has a molecular weight of 409.17 g/mol, XLogP of 4.92, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-bromo-4-[3-(trifluoromethyl)phenoxy]phenyl]-2H-triazole-4-carbonitrile is sourced from PubChem (CID 122477799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).