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

C13H16FN5 — CID 117167709

IUPAC1-[[1-(4-fluorophenyl)triazol-4-yl]methyl]piperazine
SMILESFc1ccc(-n2cc(CN3CCNCC3)nn2)cc1
InChIInChI=1S/C13H16FN5/c14-11-1-3-13(4-2-11)19-10-12(16-17-19)9-18-7-5-15-6-8-18/h1-4,10,15H,5-9H2
InChIKeyXCCRKHPIJODCBS-UHFFFAOYSA-N
MW261.30 g/mol
LogP0.81
Rot. Bonds3

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

1-[[1-(4-fluorophenyl)triazol-4-yl]methyl]piperazine (PubChem CID 117167709) has the molecular formula C13H16FN5 and a molecular weight of 261.30 g/mol. Its IUPAC name is 1-[[1-(4-fluorophenyl)triazol-4-yl]methyl]piperazine.

Molecular Properties

Compound Name1-[[1-(4-fluorophenyl)triazol-4-yl]methyl]piperazine
PubChem CID117167709
Molecular FormulaC13H16FN5
Molecular Weight261.30 g/mol
Exact Mass261.14
IUPAC Name1-[[1-(4-fluorophenyl)triazol-4-yl]methyl]piperazine
SMILESFc1ccc(-n2cc(CN3CCNCC3)nn2)cc1
InChIInChI=1S/C13H16FN5/c14-11-1-3-13(4-2-11)19-10-12(16-17-19)9-18-7-5-15-6-8-18/h1-4,10,15H,5-9H2
InChIKeyXCCRKHPIJODCBS-UHFFFAOYSA-N
XLogP0.81
TPSA45.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.30
LogP ≤ 50.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[[1-(4-fluorophenyl)triazol-4-yl]methyl]piperazine?
The IUPAC name of 1-[[1-(4-fluorophenyl)triazol-4-yl]methyl]piperazine (CID 117167709) is 1-[[1-(4-fluorophenyl)triazol-4-yl]methyl]piperazine.
What is the SMILES notation for 1-[[1-(4-fluorophenyl)triazol-4-yl]methyl]piperazine?
The canonical SMILES for 1-[[1-(4-fluorophenyl)triazol-4-yl]methyl]piperazine is Fc1ccc(-n2cc(CN3CCNCC3)nn2)cc1.
What is the InChIKey of 1-[[1-(4-fluorophenyl)triazol-4-yl]methyl]piperazine?
The InChIKey is XCCRKHPIJODCBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FN5/c14-11-1-3-13(4-2-11)19-10-12(16-17-19)9-18-7-5-15-6-8-18/h1-4,10,15H,5-9H2.
What are the key properties of 1-[[1-(4-fluorophenyl)triazol-4-yl]methyl]piperazine?
1-[[1-(4-fluorophenyl)triazol-4-yl]methyl]piperazine has a molecular weight of 261.30 g/mol, XLogP of 0.81, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-(4-fluorophenyl)triazol-4-yl]methyl]piperazine is sourced from PubChem (CID 117167709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).