3-[3-(4-fluorophenyl)-1H-1,2,4-triazol-5-yl]piperidine

C13H15FN4 — CID 53192257

IUPAC3-[3-(4-fluorophenyl)-1H-1,2,4-triazol-5-yl]piperidine
SMILESFc1ccc(-c2n[nH]c(C3CCCNC3)n2)cc1
InChIInChI=1S/C13H15FN4/c14-11-5-3-9(4-6-11)12-16-13(18-17-12)10-2-1-7-15-8-10/h3-6,10,15H,1-2,7-8H2,(H,16,17,18)
InChIKeyJXBAEMLMOSUAGC-UHFFFAOYSA-N
MW246.29 g/mol
LogP2.08
Rot. Bonds2

About 3-[3-(4-fluorophenyl)-1H-1,2,4-triazol-5-yl]piperidine

3-[3-(4-fluorophenyl)-1H-1,2,4-triazol-5-yl]piperidine (PubChem CID 53192257) has the molecular formula C13H15FN4 and a molecular weight of 246.29 g/mol. Its IUPAC name is 3-[3-(4-fluorophenyl)-1H-1,2,4-triazol-5-yl]piperidine.

Molecular Properties

Compound Name3-[3-(4-fluorophenyl)-1H-1,2,4-triazol-5-yl]piperidine
PubChem CID53192257
Molecular FormulaC13H15FN4
Molecular Weight246.29 g/mol
Exact Mass246.13
IUPAC Name3-[3-(4-fluorophenyl)-1H-1,2,4-triazol-5-yl]piperidine
SMILESFc1ccc(-c2n[nH]c(C3CCCNC3)n2)cc1
InChIInChI=1S/C13H15FN4/c14-11-5-3-9(4-6-11)12-16-13(18-17-12)10-2-1-7-15-8-10/h3-6,10,15H,1-2,7-8H2,(H,16,17,18)
InChIKeyJXBAEMLMOSUAGC-UHFFFAOYSA-N
XLogP2.08
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.29
LogP ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(4-fluorophenyl)-1H-1,2,4-triazol-5-yl]piperidine?
The IUPAC name of 3-[3-(4-fluorophenyl)-1H-1,2,4-triazol-5-yl]piperidine (CID 53192257) is 3-[3-(4-fluorophenyl)-1H-1,2,4-triazol-5-yl]piperidine.
What is the SMILES notation for 3-[3-(4-fluorophenyl)-1H-1,2,4-triazol-5-yl]piperidine?
The canonical SMILES for 3-[3-(4-fluorophenyl)-1H-1,2,4-triazol-5-yl]piperidine is Fc1ccc(-c2n[nH]c(C3CCCNC3)n2)cc1.
What is the InChIKey of 3-[3-(4-fluorophenyl)-1H-1,2,4-triazol-5-yl]piperidine?
The InChIKey is JXBAEMLMOSUAGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15FN4/c14-11-5-3-9(4-6-11)12-16-13(18-17-12)10-2-1-7-15-8-10/h3-6,10,15H,1-2,7-8H2,(H,16,17,18).
What are the key properties of 3-[3-(4-fluorophenyl)-1H-1,2,4-triazol-5-yl]piperidine?
3-[3-(4-fluorophenyl)-1H-1,2,4-triazol-5-yl]piperidine has a molecular weight of 246.29 g/mol, XLogP of 2.08, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(4-fluorophenyl)-1H-1,2,4-triazol-5-yl]piperidine is sourced from PubChem (CID 53192257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).