4-bromo-2-(fluoromethyl)triazole

C3H3BrFN3 — CID 171496354

IUPAC4-bromo-2-(fluoromethyl)triazole
SMILESFCn1ncc(Br)n1
InChIInChI=1S/C3H3BrFN3/c4-3-1-6-8(2-5)7-3/h1H,2H2
InChIKeyJHFQACSRTPSIHM-UHFFFAOYSA-N
MW179.98 g/mol
LogP0.97
Rot. Bonds1

About 4-bromo-2-(fluoromethyl)triazole

4-bromo-2-(fluoromethyl)triazole (PubChem CID 171496354) has the molecular formula C3H3BrFN3 and a molecular weight of 179.98 g/mol. Its IUPAC name is 4-bromo-2-(fluoromethyl)triazole.

Molecular Properties

Compound Name4-bromo-2-(fluoromethyl)triazole
PubChem CID171496354
Molecular FormulaC3H3BrFN3
Molecular Weight179.98 g/mol
Exact Mass178.95
IUPAC Name4-bromo-2-(fluoromethyl)triazole
SMILESFCn1ncc(Br)n1
InChIInChI=1S/C3H3BrFN3/c4-3-1-6-8(2-5)7-3/h1H,2H2
InChIKeyJHFQACSRTPSIHM-UHFFFAOYSA-N
XLogP0.97
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.98
LogP ≤ 50.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-(fluoromethyl)triazole?
The IUPAC name of 4-bromo-2-(fluoromethyl)triazole (CID 171496354) is 4-bromo-2-(fluoromethyl)triazole.
What is the SMILES notation for 4-bromo-2-(fluoromethyl)triazole?
The canonical SMILES for 4-bromo-2-(fluoromethyl)triazole is FCn1ncc(Br)n1.
What is the InChIKey of 4-bromo-2-(fluoromethyl)triazole?
The InChIKey is JHFQACSRTPSIHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H3BrFN3/c4-3-1-6-8(2-5)7-3/h1H,2H2.
What are the key properties of 4-bromo-2-(fluoromethyl)triazole?
4-bromo-2-(fluoromethyl)triazole has a molecular weight of 179.98 g/mol, XLogP of 0.97, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-(fluoromethyl)triazole is sourced from PubChem (CID 171496354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).