(2S)-2-[5-(2-methylpropyl)-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]piperidine

C13H21F3N4 — CID 131942532

IUPAC(2S)-2-[5-(2-methylpropyl)-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]piperidine
SMILESCC(C)Cc1nc([C@@H]2CCCCN2)n(CC(F)(F)F)n1
InChIInChI=1S/C13H21F3N4/c1-9(2)7-11-18-12(10-5-3-4-6-17-10)20(19-11)8-13(14,15)16/h9-10,17H,3-8H2,1-2H3/t10-/m0/s1
InChIKeyOZVJSMGWYZLRGI-JTQLQIEISA-N
MW290.33 g/mol
LogP2.85
Rot. Bonds4

About (2S)-2-[5-(2-methylpropyl)-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]piperidine

(2S)-2-[5-(2-methylpropyl)-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]piperidine (PubChem CID 131942532) has the molecular formula C13H21F3N4 and a molecular weight of 290.33 g/mol. Its IUPAC name is (2S)-2-[5-(2-methylpropyl)-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]piperidine.

Molecular Properties

Compound Name(2S)-2-[5-(2-methylpropyl)-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]piperidine
PubChem CID131942532
Molecular FormulaC13H21F3N4
Molecular Weight290.33 g/mol
Exact Mass290.17
IUPAC Name(2S)-2-[5-(2-methylpropyl)-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]piperidine
SMILESCC(C)Cc1nc([C@@H]2CCCCN2)n(CC(F)(F)F)n1
InChIInChI=1S/C13H21F3N4/c1-9(2)7-11-18-12(10-5-3-4-6-17-10)20(19-11)8-13(14,15)16/h9-10,17H,3-8H2,1-2H3/t10-/m0/s1
InChIKeyOZVJSMGWYZLRGI-JTQLQIEISA-N
XLogP2.85
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.33
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (2S)-2-[5-(2-methylpropyl)-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]piperidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[5-(2-methylpropyl)-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]piperidine?
The IUPAC name of (2S)-2-[5-(2-methylpropyl)-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]piperidine (CID 131942532) is (2S)-2-[5-(2-methylpropyl)-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]piperidine.
What is the SMILES notation for (2S)-2-[5-(2-methylpropyl)-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]piperidine?
The canonical SMILES for (2S)-2-[5-(2-methylpropyl)-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]piperidine is CC(C)Cc1nc([C@@H]2CCCCN2)n(CC(F)(F)F)n1.
What is the InChIKey of (2S)-2-[5-(2-methylpropyl)-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]piperidine?
The InChIKey is OZVJSMGWYZLRGI-JTQLQIEISA-N. The full InChI is InChI=1S/C13H21F3N4/c1-9(2)7-11-18-12(10-5-3-4-6-17-10)20(19-11)8-13(14,15)16/h9-10,17H,3-8H2,1-2H3/t10-/m0/s1.
What are the key properties of (2S)-2-[5-(2-methylpropyl)-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]piperidine?
(2S)-2-[5-(2-methylpropyl)-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]piperidine has a molecular weight of 290.33 g/mol, XLogP of 2.85, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[5-(2-methylpropyl)-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]piperidine is sourced from PubChem (CID 131942532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).