3-bromo-1-(2-fluoroethyl)-1,2,4-triazole

C4H5BrFN3 — CID 84665186

IUPAC3-bromo-1-(2-fluoroethyl)-1,2,4-triazole
SMILESFCCn1cnc(Br)n1
InChIInChI=1S/C4H5BrFN3/c5-4-7-3-9(8-4)2-1-6/h3H,1-2H2
InChIKeyGDTFXNPEQYSIEZ-UHFFFAOYSA-N
MW194.01 g/mol
LogP1.01
Rot. Bonds2

About 3-bromo-1-(2-fluoroethyl)-1,2,4-triazole

3-bromo-1-(2-fluoroethyl)-1,2,4-triazole (PubChem CID 84665186) has the molecular formula C4H5BrFN3 and a molecular weight of 194.01 g/mol. Its IUPAC name is 3-bromo-1-(2-fluoroethyl)-1,2,4-triazole.

Molecular Properties

Compound Name3-bromo-1-(2-fluoroethyl)-1,2,4-triazole
PubChem CID84665186
Molecular FormulaC4H5BrFN3
Molecular Weight194.01 g/mol
Exact Mass192.97
IUPAC Name3-bromo-1-(2-fluoroethyl)-1,2,4-triazole
SMILESFCCn1cnc(Br)n1
InChIInChI=1S/C4H5BrFN3/c5-4-7-3-9(8-4)2-1-6/h3H,1-2H2
InChIKeyGDTFXNPEQYSIEZ-UHFFFAOYSA-N
XLogP1.01
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.01
LogP ≤ 51.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-1-(2-fluoroethyl)-1,2,4-triazole?
The IUPAC name of 3-bromo-1-(2-fluoroethyl)-1,2,4-triazole (CID 84665186) is 3-bromo-1-(2-fluoroethyl)-1,2,4-triazole.
What is the SMILES notation for 3-bromo-1-(2-fluoroethyl)-1,2,4-triazole?
The canonical SMILES for 3-bromo-1-(2-fluoroethyl)-1,2,4-triazole is FCCn1cnc(Br)n1.
What is the InChIKey of 3-bromo-1-(2-fluoroethyl)-1,2,4-triazole?
The InChIKey is GDTFXNPEQYSIEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H5BrFN3/c5-4-7-3-9(8-4)2-1-6/h3H,1-2H2.
What are the key properties of 3-bromo-1-(2-fluoroethyl)-1,2,4-triazole?
3-bromo-1-(2-fluoroethyl)-1,2,4-triazole has a molecular weight of 194.01 g/mol, XLogP of 1.01, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-1-(2-fluoroethyl)-1,2,4-triazole is sourced from PubChem (CID 84665186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).