1-[[1-(2-bromo-6-fluorophenyl)triazol-4-yl]methyl]piperazine

C13H15BrFN5 — CID 154771728

IUPAC1-[[1-(2-bromo-6-fluorophenyl)triazol-4-yl]methyl]piperazine
SMILESFc1cccc(Br)c1-n1cc(CN2CCNCC2)nn1
InChIInChI=1S/C13H15BrFN5/c14-11-2-1-3-12(15)13(11)20-9-10(17-18-20)8-19-6-4-16-5-7-19/h1-3,9,16H,4-8H2
InChIKeyXQIWDBKBTBOVOZ-UHFFFAOYSA-N
MW340.20 g/mol
LogP1.57
Rot. Bonds3

About 1-[[1-(2-bromo-6-fluorophenyl)triazol-4-yl]methyl]piperazine

1-[[1-(2-bromo-6-fluorophenyl)triazol-4-yl]methyl]piperazine (PubChem CID 154771728) has the molecular formula C13H15BrFN5 and a molecular weight of 340.20 g/mol. Its IUPAC name is 1-[[1-(2-bromo-6-fluorophenyl)triazol-4-yl]methyl]piperazine.

Molecular Properties

Compound Name1-[[1-(2-bromo-6-fluorophenyl)triazol-4-yl]methyl]piperazine
PubChem CID154771728
Molecular FormulaC13H15BrFN5
Molecular Weight340.20 g/mol
Exact Mass339.05
IUPAC Name1-[[1-(2-bromo-6-fluorophenyl)triazol-4-yl]methyl]piperazine
SMILESFc1cccc(Br)c1-n1cc(CN2CCNCC2)nn1
InChIInChI=1S/C13H15BrFN5/c14-11-2-1-3-12(15)13(11)20-9-10(17-18-20)8-19-6-4-16-5-7-19/h1-3,9,16H,4-8H2
InChIKeyXQIWDBKBTBOVOZ-UHFFFAOYSA-N
XLogP1.57
TPSA45.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.20
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[[1-(2-bromo-6-fluorophenyl)triazol-4-yl]methyl]piperazine?
The IUPAC name of 1-[[1-(2-bromo-6-fluorophenyl)triazol-4-yl]methyl]piperazine (CID 154771728) is 1-[[1-(2-bromo-6-fluorophenyl)triazol-4-yl]methyl]piperazine.
What is the SMILES notation for 1-[[1-(2-bromo-6-fluorophenyl)triazol-4-yl]methyl]piperazine?
The canonical SMILES for 1-[[1-(2-bromo-6-fluorophenyl)triazol-4-yl]methyl]piperazine is Fc1cccc(Br)c1-n1cc(CN2CCNCC2)nn1.
What is the InChIKey of 1-[[1-(2-bromo-6-fluorophenyl)triazol-4-yl]methyl]piperazine?
The InChIKey is XQIWDBKBTBOVOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrFN5/c14-11-2-1-3-12(15)13(11)20-9-10(17-18-20)8-19-6-4-16-5-7-19/h1-3,9,16H,4-8H2.
What are the key properties of 1-[[1-(2-bromo-6-fluorophenyl)triazol-4-yl]methyl]piperazine?
1-[[1-(2-bromo-6-fluorophenyl)triazol-4-yl]methyl]piperazine has a molecular weight of 340.20 g/mol, XLogP of 1.57, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-(2-bromo-6-fluorophenyl)triazol-4-yl]methyl]piperazine is sourced from PubChem (CID 154771728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).