4-[4-(trifluoromethoxy)phenyl]-2H-triazole

C9H6F3N3O — CID 51346180

IUPAC4-[4-(trifluoromethoxy)phenyl]-2H-triazole
SMILESFC(F)(F)Oc1ccc(-c2cn[nH]n2)cc1
InChIInChI=1S/C9H6F3N3O/c10-9(11,12)16-7-3-1-6(2-4-7)8-5-13-15-14-8/h1-5H,(H,13,14,15)
InChIKeyYETURJKQGJAINS-UHFFFAOYSA-N
MW229.16 g/mol
LogP2.37
Rot. Bonds2

About 4-[4-(trifluoromethoxy)phenyl]-2H-triazole

4-[4-(trifluoromethoxy)phenyl]-2H-triazole (PubChem CID 51346180) has the molecular formula C9H6F3N3O and a molecular weight of 229.16 g/mol. Its IUPAC name is 4-[4-(trifluoromethoxy)phenyl]-2H-triazole.

Molecular Properties

Compound Name4-[4-(trifluoromethoxy)phenyl]-2H-triazole
PubChem CID51346180
Molecular FormulaC9H6F3N3O
Molecular Weight229.16 g/mol
Exact Mass229.05
IUPAC Name4-[4-(trifluoromethoxy)phenyl]-2H-triazole
SMILESFC(F)(F)Oc1ccc(-c2cn[nH]n2)cc1
InChIInChI=1S/C9H6F3N3O/c10-9(11,12)16-7-3-1-6(2-4-7)8-5-13-15-14-8/h1-5H,(H,13,14,15)
InChIKeyYETURJKQGJAINS-UHFFFAOYSA-N
XLogP2.37
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.16
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(trifluoromethoxy)phenyl]-2H-triazole?
The IUPAC name of 4-[4-(trifluoromethoxy)phenyl]-2H-triazole (CID 51346180) is 4-[4-(trifluoromethoxy)phenyl]-2H-triazole.
What is the SMILES notation for 4-[4-(trifluoromethoxy)phenyl]-2H-triazole?
The canonical SMILES for 4-[4-(trifluoromethoxy)phenyl]-2H-triazole is FC(F)(F)Oc1ccc(-c2cn[nH]n2)cc1.
What is the InChIKey of 4-[4-(trifluoromethoxy)phenyl]-2H-triazole?
The InChIKey is YETURJKQGJAINS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6F3N3O/c10-9(11,12)16-7-3-1-6(2-4-7)8-5-13-15-14-8/h1-5H,(H,13,14,15).
What are the key properties of 4-[4-(trifluoromethoxy)phenyl]-2H-triazole?
4-[4-(trifluoromethoxy)phenyl]-2H-triazole has a molecular weight of 229.16 g/mol, XLogP of 2.37, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(trifluoromethoxy)phenyl]-2H-triazole is sourced from PubChem (CID 51346180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).