4-[4-chloro-3-(trifluoromethyl)phenyl]-2H-triazole

C9H5ClF3N3 — CID 146425065

IUPAC4-[4-chloro-3-(trifluoromethyl)phenyl]-2H-triazole
SMILESFC(F)(F)c1cc(-c2cn[nH]n2)ccc1Cl
InChIInChI=1S/C9H5ClF3N3/c10-7-2-1-5(8-4-14-16-15-8)3-6(7)9(11,12)13/h1-4H,(H,14,15,16)
InChIKeyDIQVEYVBAYWJEM-UHFFFAOYSA-N
MW247.61 g/mol
LogP3.14
Rot. Bonds1

About 4-[4-chloro-3-(trifluoromethyl)phenyl]-2H-triazole

4-[4-chloro-3-(trifluoromethyl)phenyl]-2H-triazole (PubChem CID 146425065) has the molecular formula C9H5ClF3N3 and a molecular weight of 247.61 g/mol. Its IUPAC name is 4-[4-chloro-3-(trifluoromethyl)phenyl]-2H-triazole.

Molecular Properties

Compound Name4-[4-chloro-3-(trifluoromethyl)phenyl]-2H-triazole
PubChem CID146425065
Molecular FormulaC9H5ClF3N3
Molecular Weight247.61 g/mol
Exact Mass247.01
IUPAC Name4-[4-chloro-3-(trifluoromethyl)phenyl]-2H-triazole
SMILESFC(F)(F)c1cc(-c2cn[nH]n2)ccc1Cl
InChIInChI=1S/C9H5ClF3N3/c10-7-2-1-5(8-4-14-16-15-8)3-6(7)9(11,12)13/h1-4H,(H,14,15,16)
InChIKeyDIQVEYVBAYWJEM-UHFFFAOYSA-N
XLogP3.14
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.61
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-[4-chloro-3-(trifluoromethyl)phenyl]-2H-triazole?
The IUPAC name of 4-[4-chloro-3-(trifluoromethyl)phenyl]-2H-triazole (CID 146425065) is 4-[4-chloro-3-(trifluoromethyl)phenyl]-2H-triazole.
What is the SMILES notation for 4-[4-chloro-3-(trifluoromethyl)phenyl]-2H-triazole?
The canonical SMILES for 4-[4-chloro-3-(trifluoromethyl)phenyl]-2H-triazole is FC(F)(F)c1cc(-c2cn[nH]n2)ccc1Cl.
What is the InChIKey of 4-[4-chloro-3-(trifluoromethyl)phenyl]-2H-triazole?
The InChIKey is DIQVEYVBAYWJEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5ClF3N3/c10-7-2-1-5(8-4-14-16-15-8)3-6(7)9(11,12)13/h1-4H,(H,14,15,16).
What are the key properties of 4-[4-chloro-3-(trifluoromethyl)phenyl]-2H-triazole?
4-[4-chloro-3-(trifluoromethyl)phenyl]-2H-triazole has a molecular weight of 247.61 g/mol, XLogP of 3.14, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-chloro-3-(trifluoromethyl)phenyl]-2H-triazole is sourced from PubChem (CID 146425065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).