5-bromo-1-ethyl-4-(trifluoromethyl)triazole

C5H5BrF3N3 — CID 69388076

IUPAC5-bromo-1-ethyl-4-(trifluoromethyl)triazole
SMILESCCn1nnc(C(F)(F)F)c1Br
InChIInChI=1S/C5H5BrF3N3/c1-2-12-4(6)3(10-11-12)5(7,8)9/h2H2,1H3
InChIKeyOCSKKCLEJGBMHT-UHFFFAOYSA-N
MW244.01 g/mol
LogP2.08
Rot. Bonds1

About 5-bromo-1-ethyl-4-(trifluoromethyl)triazole

5-bromo-1-ethyl-4-(trifluoromethyl)triazole (PubChem CID 69388076) has the molecular formula C5H5BrF3N3 and a molecular weight of 244.01 g/mol. Its IUPAC name is 5-bromo-1-ethyl-4-(trifluoromethyl)triazole.

Molecular Properties

Compound Name5-bromo-1-ethyl-4-(trifluoromethyl)triazole
PubChem CID69388076
Molecular FormulaC5H5BrF3N3
Molecular Weight244.01 g/mol
Exact Mass242.96
IUPAC Name5-bromo-1-ethyl-4-(trifluoromethyl)triazole
SMILESCCn1nnc(C(F)(F)F)c1Br
InChIInChI=1S/C5H5BrF3N3/c1-2-12-4(6)3(10-11-12)5(7,8)9/h2H2,1H3
InChIKeyOCSKKCLEJGBMHT-UHFFFAOYSA-N
XLogP2.08
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.01
LogP ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-1-ethyl-4-(trifluoromethyl)triazole?
The IUPAC name of 5-bromo-1-ethyl-4-(trifluoromethyl)triazole (CID 69388076) is 5-bromo-1-ethyl-4-(trifluoromethyl)triazole.
What is the SMILES notation for 5-bromo-1-ethyl-4-(trifluoromethyl)triazole?
The canonical SMILES for 5-bromo-1-ethyl-4-(trifluoromethyl)triazole is CCn1nnc(C(F)(F)F)c1Br.
What is the InChIKey of 5-bromo-1-ethyl-4-(trifluoromethyl)triazole?
The InChIKey is OCSKKCLEJGBMHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H5BrF3N3/c1-2-12-4(6)3(10-11-12)5(7,8)9/h2H2,1H3.
What are the key properties of 5-bromo-1-ethyl-4-(trifluoromethyl)triazole?
5-bromo-1-ethyl-4-(trifluoromethyl)triazole has a molecular weight of 244.01 g/mol, XLogP of 2.08, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-1-ethyl-4-(trifluoromethyl)triazole is sourced from PubChem (CID 69388076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).