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

C9H13F3N4 — CID 84037654

IUPAC4-[[3-(trifluoromethyl)-1,2,4-triazol-1-yl]methyl]piperidine
SMILESC1CNCCC1CN2C=NC(=N2)C(F)(F)F
InChIInChI=1S/C9H13F3N4/c10-9(11,12)8-14-6-16(15-8)5-7-1-3-13-4-2-7/h6-7,13H,1-5H2
InChIKeyLBEFUXMCZJTWKD-UHFFFAOYSA-N
MW234.22 g/mol
LogP1.20
Rot. Bonds2

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

4-[[3-(Trifluoromethyl)-1,2,4-triazol-1-yl]methyl]piperidine (PubChem CID 84037654) has the molecular formula C9H13F3N4 and a molecular weight of 234.22 g/mol. Its IUPAC name is 4-[[3-(trifluoromethyl)-1,2,4-triazol-1-yl]methyl]piperidine.

Molecular Properties

Compound Name4-[[3-(Trifluoromethyl)-1,2,4-triazol-1-yl]methyl]piperidine
PubChem CID84037654
Molecular FormulaC9H13F3N4
Molecular Weight234.22 g/mol
Exact Mass234.11
IUPAC Name4-[[3-(trifluoromethyl)-1,2,4-triazol-1-yl]methyl]piperidine
SMILESC1CNCCC1CN2C=NC(=N2)C(F)(F)F
InChIInChI=1S/C9H13F3N4/c10-9(11,12)8-14-6-16(15-8)5-7-1-3-13-4-2-7/h6-7,13H,1-5H2
InChIKeyLBEFUXMCZJTWKD-UHFFFAOYSA-N
XLogP1.20
TPSA42.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms16
Complexity227

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.22
LogP ≤ 51.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[[3-(Trifluoromethyl)-1,2,4-triazol-1-yl]methyl]piperidine?
The IUPAC name of 4-[[3-(Trifluoromethyl)-1,2,4-triazol-1-yl]methyl]piperidine (CID 84037654) is 4-[[3-(trifluoromethyl)-1,2,4-triazol-1-yl]methyl]piperidine.
What is the SMILES notation for 4-[[3-(Trifluoromethyl)-1,2,4-triazol-1-yl]methyl]piperidine?
The canonical SMILES for 4-[[3-(Trifluoromethyl)-1,2,4-triazol-1-yl]methyl]piperidine is C1CNCCC1CN2C=NC(=N2)C(F)(F)F.
What is the InChIKey of 4-[[3-(Trifluoromethyl)-1,2,4-triazol-1-yl]methyl]piperidine?
The InChIKey is LBEFUXMCZJTWKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13F3N4/c10-9(11,12)8-14-6-16(15-8)5-7-1-3-13-4-2-7/h6-7,13H,1-5H2.
What are the key properties of 4-[[3-(Trifluoromethyl)-1,2,4-triazol-1-yl]methyl]piperidine?
4-[[3-(Trifluoromethyl)-1,2,4-triazol-1-yl]methyl]piperidine has a molecular weight of 234.22 g/mol, XLogP of 1.20, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-(Trifluoromethyl)-1,2,4-triazol-1-yl]methyl]piperidine is sourced from PubChem (CID 84037654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).