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

C9H13F3N4 — CID 82568410

IUPAC3-[5-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-3-yl]piperidine
SMILESFC(F)(F)Cc1nc(C2CCCNC2)n[nH]1
InChIInChI=1S/C9H13F3N4/c10-9(11,12)4-7-14-8(16-15-7)6-2-1-3-13-5-6/h6,13H,1-5H2,(H,14,15,16)
InChIKeyVXMOEBRNALONKQ-UHFFFAOYSA-N
MW234.22 g/mol
LogP1.38
Rot. Bonds2

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

3-[5-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-3-yl]piperidine (PubChem CID 82568410) has the molecular formula C9H13F3N4 and a molecular weight of 234.22 g/mol. Its IUPAC name is 3-[5-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-3-yl]piperidine.

Molecular Properties

Compound Name3-[5-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-3-yl]piperidine
PubChem CID82568410
Molecular FormulaC9H13F3N4
Molecular Weight234.22 g/mol
Exact Mass234.11
IUPAC Name3-[5-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-3-yl]piperidine
SMILESFC(F)(F)Cc1nc(C2CCCNC2)n[nH]1
InChIInChI=1S/C9H13F3N4/c10-9(11,12)4-7-14-8(16-15-7)6-2-1-3-13-5-6/h6,13H,1-5H2,(H,14,15,16)
InChIKeyVXMOEBRNALONKQ-UHFFFAOYSA-N
XLogP1.38
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.22
LogP ≤ 51.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[5-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-3-yl]piperidine?
The IUPAC name of 3-[5-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-3-yl]piperidine (CID 82568410) is 3-[5-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-3-yl]piperidine.
What is the SMILES notation for 3-[5-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-3-yl]piperidine?
The canonical SMILES for 3-[5-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-3-yl]piperidine is FC(F)(F)Cc1nc(C2CCCNC2)n[nH]1.
What is the InChIKey of 3-[5-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-3-yl]piperidine?
The InChIKey is VXMOEBRNALONKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13F3N4/c10-9(11,12)4-7-14-8(16-15-7)6-2-1-3-13-5-6/h6,13H,1-5H2,(H,14,15,16).
What are the key properties of 3-[5-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-3-yl]piperidine?
3-[5-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-3-yl]piperidine has a molecular weight of 234.22 g/mol, XLogP of 1.38, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-3-yl]piperidine is sourced from PubChem (CID 82568410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).