4-[[4-[4-(trifluoromethyl)phenyl]phenyl]methoxy]-2H-triazole

C16H12F3N3O — CID 155653552

IUPAC4-[[4-[4-(trifluoromethyl)phenyl]phenyl]methoxy]-2H-triazole
SMILESFC(F)(F)c1ccc(-c2ccc(COc3cn[nH]n3)cc2)cc1
InChIInChI=1S/C16H12F3N3O/c17-16(18,19)14-7-5-13(6-8-14)12-3-1-11(2-4-12)10-23-15-9-20-22-21-15/h1-9H,10H2,(H,20,21,22)
InChIKeyCDEQXEDXUNPFCV-UHFFFAOYSA-N
MW319.29 g/mol
LogP4.07
Rot. Bonds4

About 4-[[4-[4-(trifluoromethyl)phenyl]phenyl]methoxy]-2H-triazole

4-[[4-[4-(trifluoromethyl)phenyl]phenyl]methoxy]-2H-triazole (PubChem CID 155653552) has the molecular formula C16H12F3N3O and a molecular weight of 319.29 g/mol. Its IUPAC name is 4-[[4-[4-(trifluoromethyl)phenyl]phenyl]methoxy]-2H-triazole.

Molecular Properties

Compound Name4-[[4-[4-(trifluoromethyl)phenyl]phenyl]methoxy]-2H-triazole
PubChem CID155653552
Molecular FormulaC16H12F3N3O
Molecular Weight319.29 g/mol
Exact Mass319.09
IUPAC Name4-[[4-[4-(trifluoromethyl)phenyl]phenyl]methoxy]-2H-triazole
SMILESFC(F)(F)c1ccc(-c2ccc(COc3cn[nH]n3)cc2)cc1
InChIInChI=1S/C16H12F3N3O/c17-16(18,19)14-7-5-13(6-8-14)12-3-1-11(2-4-12)10-23-15-9-20-22-21-15/h1-9H,10H2,(H,20,21,22)
InChIKeyCDEQXEDXUNPFCV-UHFFFAOYSA-N
XLogP4.07
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.29
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-[4-(trifluoromethyl)phenyl]phenyl]methoxy]-2H-triazole?
The IUPAC name of 4-[[4-[4-(trifluoromethyl)phenyl]phenyl]methoxy]-2H-triazole (CID 155653552) is 4-[[4-[4-(trifluoromethyl)phenyl]phenyl]methoxy]-2H-triazole.
What is the SMILES notation for 4-[[4-[4-(trifluoromethyl)phenyl]phenyl]methoxy]-2H-triazole?
The canonical SMILES for 4-[[4-[4-(trifluoromethyl)phenyl]phenyl]methoxy]-2H-triazole is FC(F)(F)c1ccc(-c2ccc(COc3cn[nH]n3)cc2)cc1.
What is the InChIKey of 4-[[4-[4-(trifluoromethyl)phenyl]phenyl]methoxy]-2H-triazole?
The InChIKey is CDEQXEDXUNPFCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12F3N3O/c17-16(18,19)14-7-5-13(6-8-14)12-3-1-11(2-4-12)10-23-15-9-20-22-21-15/h1-9H,10H2,(H,20,21,22).
What are the key properties of 4-[[4-[4-(trifluoromethyl)phenyl]phenyl]methoxy]-2H-triazole?
4-[[4-[4-(trifluoromethyl)phenyl]phenyl]methoxy]-2H-triazole has a molecular weight of 319.29 g/mol, XLogP of 4.07, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[4-(trifluoromethyl)phenyl]phenyl]methoxy]-2H-triazole is sourced from PubChem (CID 155653552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).