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

C16H9F3N4O — CID 122477753

IUPAC5-[4-[3-(trifluoromethyl)phenoxy]phenyl]-2H-triazole-4-carbonitrile
SMILESN#Cc1n[nH]nc1-c1ccc(Oc2cccc(C(F)(F)F)c2)cc1
InChIInChI=1S/C16H9F3N4O/c17-16(18,19)11-2-1-3-13(8-11)24-12-6-4-10(5-7-12)15-14(9-20)21-23-22-15/h1-8H,(H,21,22,23)
InChIKeyNUMDOMJFQGWYNO-UHFFFAOYSA-N
MW330.27 g/mol
LogP4.15
Rot. Bonds3

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

5-[4-[3-(trifluoromethyl)phenoxy]phenyl]-2H-triazole-4-carbonitrile (PubChem CID 122477753) has the molecular formula C16H9F3N4O and a molecular weight of 330.27 g/mol. Its IUPAC name is 5-[4-[3-(trifluoromethyl)phenoxy]phenyl]-2H-triazole-4-carbonitrile.

Molecular Properties

Compound Name5-[4-[3-(trifluoromethyl)phenoxy]phenyl]-2H-triazole-4-carbonitrile
PubChem CID122477753
Molecular FormulaC16H9F3N4O
Molecular Weight330.27 g/mol
Exact Mass330.07
IUPAC Name5-[4-[3-(trifluoromethyl)phenoxy]phenyl]-2H-triazole-4-carbonitrile
SMILESN#Cc1n[nH]nc1-c1ccc(Oc2cccc(C(F)(F)F)c2)cc1
InChIInChI=1S/C16H9F3N4O/c17-16(18,19)11-2-1-3-13(8-11)24-12-6-4-10(5-7-12)15-14(9-20)21-23-22-15/h1-8H,(H,21,22,23)
InChIKeyNUMDOMJFQGWYNO-UHFFFAOYSA-N
XLogP4.15
TPSA74.59 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.27
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[3-(trifluoromethyl)phenoxy]phenyl]-2H-triazole-4-carbonitrile?
The IUPAC name of 5-[4-[3-(trifluoromethyl)phenoxy]phenyl]-2H-triazole-4-carbonitrile (CID 122477753) is 5-[4-[3-(trifluoromethyl)phenoxy]phenyl]-2H-triazole-4-carbonitrile.
What is the SMILES notation for 5-[4-[3-(trifluoromethyl)phenoxy]phenyl]-2H-triazole-4-carbonitrile?
The canonical SMILES for 5-[4-[3-(trifluoromethyl)phenoxy]phenyl]-2H-triazole-4-carbonitrile is N#Cc1n[nH]nc1-c1ccc(Oc2cccc(C(F)(F)F)c2)cc1.
What is the InChIKey of 5-[4-[3-(trifluoromethyl)phenoxy]phenyl]-2H-triazole-4-carbonitrile?
The InChIKey is NUMDOMJFQGWYNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9F3N4O/c17-16(18,19)11-2-1-3-13(8-11)24-12-6-4-10(5-7-12)15-14(9-20)21-23-22-15/h1-8H,(H,21,22,23).
What are the key properties of 5-[4-[3-(trifluoromethyl)phenoxy]phenyl]-2H-triazole-4-carbonitrile?
5-[4-[3-(trifluoromethyl)phenoxy]phenyl]-2H-triazole-4-carbonitrile has a molecular weight of 330.27 g/mol, XLogP of 4.15, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[3-(trifluoromethyl)phenoxy]phenyl]-2H-triazole-4-carbonitrile is sourced from PubChem (CID 122477753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).