3-fluoro-3-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]piperidine

C12H21FN4 — CID 112563017

IUPAC3-fluoro-3-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]piperidine
SMILESCC(C)Cn1ncnc1CC1(F)CCCNC1
InChIInChI=1S/C12H21FN4/c1-10(2)7-17-11(15-9-16-17)6-12(13)4-3-5-14-8-12/h9-10,14H,3-8H2,1-2H3
InChIKeyKCVGNDSZDOPGMF-UHFFFAOYSA-N
MW240.33 g/mol
LogP1.57
Rot. Bonds4

About 3-fluoro-3-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]piperidine

3-fluoro-3-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]piperidine (PubChem CID 112563017) has the molecular formula C12H21FN4 and a molecular weight of 240.33 g/mol. Its IUPAC name is 3-fluoro-3-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]piperidine.

Molecular Properties

Compound Name3-fluoro-3-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]piperidine
PubChem CID112563017
Molecular FormulaC12H21FN4
Molecular Weight240.33 g/mol
Exact Mass240.18
IUPAC Name3-fluoro-3-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]piperidine
SMILESCC(C)Cn1ncnc1CC1(F)CCCNC1
InChIInChI=1S/C12H21FN4/c1-10(2)7-17-11(15-9-16-17)6-12(13)4-3-5-14-8-12/h9-10,14H,3-8H2,1-2H3
InChIKeyKCVGNDSZDOPGMF-UHFFFAOYSA-N
XLogP1.57
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.33
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-3-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]piperidine?
The IUPAC name of 3-fluoro-3-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]piperidine (CID 112563017) is 3-fluoro-3-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]piperidine.
What is the SMILES notation for 3-fluoro-3-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]piperidine?
The canonical SMILES for 3-fluoro-3-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]piperidine is CC(C)Cn1ncnc1CC1(F)CCCNC1.
What is the InChIKey of 3-fluoro-3-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]piperidine?
The InChIKey is KCVGNDSZDOPGMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21FN4/c1-10(2)7-17-11(15-9-16-17)6-12(13)4-3-5-14-8-12/h9-10,14H,3-8H2,1-2H3.
What are the key properties of 3-fluoro-3-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]piperidine?
3-fluoro-3-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]piperidine has a molecular weight of 240.33 g/mol, XLogP of 1.57, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-3-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]piperidine is sourced from PubChem (CID 112563017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).