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

C9H13F3N4 — CID 84599253

IUPAC2-(1H-1,2,4-triazol-5-yl)-1-(2,2,2-trifluoroethyl)piperidine
SMILESFC(F)(F)CN1CCCCC1c1ncn[nH]1
InChIInChI=1S/C9H13F3N4/c10-9(11,12)5-16-4-2-1-3-7(16)8-13-6-14-15-8/h6-7H,1-5H2,(H,13,14,15)
InChIKeyGJSDRQBMPUCXHA-UHFFFAOYSA-N
MW234.22 g/mol
LogP1.89
Rot. Bonds2

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

2-(1H-1,2,4-triazol-5-yl)-1-(2,2,2-trifluoroethyl)piperidine (PubChem CID 84599253) has the molecular formula C9H13F3N4 and a molecular weight of 234.22 g/mol. Its IUPAC name is 2-(1H-1,2,4-triazol-5-yl)-1-(2,2,2-trifluoroethyl)piperidine.

Molecular Properties

Compound Name2-(1H-1,2,4-triazol-5-yl)-1-(2,2,2-trifluoroethyl)piperidine
PubChem CID84599253
Molecular FormulaC9H13F3N4
Molecular Weight234.22 g/mol
Exact Mass234.11
IUPAC Name2-(1H-1,2,4-triazol-5-yl)-1-(2,2,2-trifluoroethyl)piperidine
SMILESFC(F)(F)CN1CCCCC1c1ncn[nH]1
InChIInChI=1S/C9H13F3N4/c10-9(11,12)5-16-4-2-1-3-7(16)8-13-6-14-15-8/h6-7H,1-5H2,(H,13,14,15)
InChIKeyGJSDRQBMPUCXHA-UHFFFAOYSA-N
XLogP1.89
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.22
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(1H-1,2,4-triazol-5-yl)-1-(2,2,2-trifluoroethyl)piperidine?
The IUPAC name of 2-(1H-1,2,4-triazol-5-yl)-1-(2,2,2-trifluoroethyl)piperidine (CID 84599253) is 2-(1H-1,2,4-triazol-5-yl)-1-(2,2,2-trifluoroethyl)piperidine.
What is the SMILES notation for 2-(1H-1,2,4-triazol-5-yl)-1-(2,2,2-trifluoroethyl)piperidine?
The canonical SMILES for 2-(1H-1,2,4-triazol-5-yl)-1-(2,2,2-trifluoroethyl)piperidine is FC(F)(F)CN1CCCCC1c1ncn[nH]1.
What is the InChIKey of 2-(1H-1,2,4-triazol-5-yl)-1-(2,2,2-trifluoroethyl)piperidine?
The InChIKey is GJSDRQBMPUCXHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13F3N4/c10-9(11,12)5-16-4-2-1-3-7(16)8-13-6-14-15-8/h6-7H,1-5H2,(H,13,14,15).
What are the key properties of 2-(1H-1,2,4-triazol-5-yl)-1-(2,2,2-trifluoroethyl)piperidine?
2-(1H-1,2,4-triazol-5-yl)-1-(2,2,2-trifluoroethyl)piperidine has a molecular weight of 234.22 g/mol, XLogP of 1.89, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1H-1,2,4-triazol-5-yl)-1-(2,2,2-trifluoroethyl)piperidine is sourced from PubChem (CID 84599253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).