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

C9H6F3N3 — CID 11694196

IUPAC4-[2-(trifluoromethyl)phenyl]-2H-triazole
SMILESFC(F)(F)c1ccccc1-c1cn[nH]n1
InChIInChI=1S/C9H6F3N3/c10-9(11,12)7-4-2-1-3-6(7)8-5-13-15-14-8/h1-5H,(H,13,14,15)
InChIKeyBRINNSJFBYJGQK-UHFFFAOYSA-N
MW213.16 g/mol
LogP2.49
Rot. Bonds1

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

4-[2-(trifluoromethyl)phenyl]-2H-triazole (PubChem CID 11694196) has the molecular formula C9H6F3N3 and a molecular weight of 213.16 g/mol. Its IUPAC name is 4-[2-(trifluoromethyl)phenyl]-2H-triazole.

Molecular Properties

Compound Name4-[2-(trifluoromethyl)phenyl]-2H-triazole
PubChem CID11694196
Molecular FormulaC9H6F3N3
Molecular Weight213.16 g/mol
Exact Mass213.05
IUPAC Name4-[2-(trifluoromethyl)phenyl]-2H-triazole
SMILESFC(F)(F)c1ccccc1-c1cn[nH]n1
InChIInChI=1S/C9H6F3N3/c10-9(11,12)7-4-2-1-3-6(7)8-5-13-15-14-8/h1-5H,(H,13,14,15)
InChIKeyBRINNSJFBYJGQK-UHFFFAOYSA-N
XLogP2.49
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.16
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(trifluoromethyl)phenyl]-2H-triazole?
The IUPAC name of 4-[2-(trifluoromethyl)phenyl]-2H-triazole (CID 11694196) is 4-[2-(trifluoromethyl)phenyl]-2H-triazole.
What is the SMILES notation for 4-[2-(trifluoromethyl)phenyl]-2H-triazole?
The canonical SMILES for 4-[2-(trifluoromethyl)phenyl]-2H-triazole is FC(F)(F)c1ccccc1-c1cn[nH]n1.
What is the InChIKey of 4-[2-(trifluoromethyl)phenyl]-2H-triazole?
The InChIKey is BRINNSJFBYJGQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6F3N3/c10-9(11,12)7-4-2-1-3-6(7)8-5-13-15-14-8/h1-5H,(H,13,14,15).
What are the key properties of 4-[2-(trifluoromethyl)phenyl]-2H-triazole?
4-[2-(trifluoromethyl)phenyl]-2H-triazole has a molecular weight of 213.16 g/mol, XLogP of 2.49, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(trifluoromethyl)phenyl]-2H-triazole is sourced from PubChem (CID 11694196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).