4-[3-(1-fluoro-1,2,4-triazol-3-yl)-1-bicyclo[1.1.1]pentanyl]piperidine

C12H17FN4 — CID 122596135

IUPAC4-[3-(1-fluoro-1,2,4-triazol-3-yl)-1-bicyclo[1.1.1]pentanyl]piperidine
SMILESFn1cnc(C23CC(C4CCNCC4)(C2)C3)n1
InChIInChI=1S/C12H17FN4/c13-17-8-15-10(16-17)12-5-11(6-12,7-12)9-1-3-14-4-2-9/h8-9,14H,1-7H2
InChIKeyIWMYEDAYPXCVKM-UHFFFAOYSA-N
MW236.29 g/mol
LogP1.43
Rot. Bonds2

About 4-[3-(1-fluoro-1,2,4-triazol-3-yl)-1-bicyclo[1.1.1]pentanyl]piperidine

4-[3-(1-fluoro-1,2,4-triazol-3-yl)-1-bicyclo[1.1.1]pentanyl]piperidine (PubChem CID 122596135) has the molecular formula C12H17FN4 and a molecular weight of 236.29 g/mol. Its IUPAC name is 4-[3-(1-fluoro-1,2,4-triazol-3-yl)-1-bicyclo[1.1.1]pentanyl]piperidine.

Molecular Properties

Compound Name4-[3-(1-fluoro-1,2,4-triazol-3-yl)-1-bicyclo[1.1.1]pentanyl]piperidine
PubChem CID122596135
Molecular FormulaC12H17FN4
Molecular Weight236.29 g/mol
Exact Mass236.14
IUPAC Name4-[3-(1-fluoro-1,2,4-triazol-3-yl)-1-bicyclo[1.1.1]pentanyl]piperidine
SMILESFn1cnc(C23CC(C4CCNCC4)(C2)C3)n1
InChIInChI=1S/C12H17FN4/c13-17-8-15-10(16-17)12-5-11(6-12,7-12)9-1-3-14-4-2-9/h8-9,14H,1-7H2
InChIKeyIWMYEDAYPXCVKM-UHFFFAOYSA-N
XLogP1.43
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.29
LogP ≤ 51.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(1-fluoro-1,2,4-triazol-3-yl)-1-bicyclo[1.1.1]pentanyl]piperidine?
The IUPAC name of 4-[3-(1-fluoro-1,2,4-triazol-3-yl)-1-bicyclo[1.1.1]pentanyl]piperidine (CID 122596135) is 4-[3-(1-fluoro-1,2,4-triazol-3-yl)-1-bicyclo[1.1.1]pentanyl]piperidine.
What is the SMILES notation for 4-[3-(1-fluoro-1,2,4-triazol-3-yl)-1-bicyclo[1.1.1]pentanyl]piperidine?
The canonical SMILES for 4-[3-(1-fluoro-1,2,4-triazol-3-yl)-1-bicyclo[1.1.1]pentanyl]piperidine is Fn1cnc(C23CC(C4CCNCC4)(C2)C3)n1.
What is the InChIKey of 4-[3-(1-fluoro-1,2,4-triazol-3-yl)-1-bicyclo[1.1.1]pentanyl]piperidine?
The InChIKey is IWMYEDAYPXCVKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17FN4/c13-17-8-15-10(16-17)12-5-11(6-12,7-12)9-1-3-14-4-2-9/h8-9,14H,1-7H2.
What are the key properties of 4-[3-(1-fluoro-1,2,4-triazol-3-yl)-1-bicyclo[1.1.1]pentanyl]piperidine?
4-[3-(1-fluoro-1,2,4-triazol-3-yl)-1-bicyclo[1.1.1]pentanyl]piperidine has a molecular weight of 236.29 g/mol, XLogP of 1.43, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(1-fluoro-1,2,4-triazol-3-yl)-1-bicyclo[1.1.1]pentanyl]piperidine is sourced from PubChem (CID 122596135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).