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

C12H19F3N4 — CID 131941999

IUPAC1-methyl-3-[2-[2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]ethyl]piperidine
SMILESCN1CCCC(CCc2ncnn2CC(F)(F)F)C1
InChIInChI=1S/C12H19F3N4/c1-18-6-2-3-10(7-18)4-5-11-16-9-17-19(11)8-12(13,14)15/h9-10H,2-8H2,1H3
InChIKeySJQCVFRATPVNNO-UHFFFAOYSA-N
MW276.31 g/mol
LogP2.11
Rot. Bonds4

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

1-methyl-3-[2-[2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]ethyl]piperidine (PubChem CID 131941999) has the molecular formula C12H19F3N4 and a molecular weight of 276.31 g/mol. Its IUPAC name is 1-methyl-3-[2-[2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]ethyl]piperidine.

Molecular Properties

Compound Name1-methyl-3-[2-[2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]ethyl]piperidine
PubChem CID131941999
Molecular FormulaC12H19F3N4
Molecular Weight276.31 g/mol
Exact Mass276.16
IUPAC Name1-methyl-3-[2-[2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]ethyl]piperidine
SMILESCN1CCCC(CCc2ncnn2CC(F)(F)F)C1
InChIInChI=1S/C12H19F3N4/c1-18-6-2-3-10(7-18)4-5-11-16-9-17-19(11)8-12(13,14)15/h9-10H,2-8H2,1H3
InChIKeySJQCVFRATPVNNO-UHFFFAOYSA-N
XLogP2.11
TPSA33.95 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.31
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-[2-[2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]ethyl]piperidine?
The IUPAC name of 1-methyl-3-[2-[2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]ethyl]piperidine (CID 131941999) is 1-methyl-3-[2-[2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]ethyl]piperidine.
What is the SMILES notation for 1-methyl-3-[2-[2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]ethyl]piperidine?
The canonical SMILES for 1-methyl-3-[2-[2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]ethyl]piperidine is CN1CCCC(CCc2ncnn2CC(F)(F)F)C1.
What is the InChIKey of 1-methyl-3-[2-[2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]ethyl]piperidine?
The InChIKey is SJQCVFRATPVNNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19F3N4/c1-18-6-2-3-10(7-18)4-5-11-16-9-17-19(11)8-12(13,14)15/h9-10H,2-8H2,1H3.
What are the key properties of 1-methyl-3-[2-[2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]ethyl]piperidine?
1-methyl-3-[2-[2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]ethyl]piperidine has a molecular weight of 276.31 g/mol, XLogP of 2.11, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-[2-[2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]ethyl]piperidine is sourced from PubChem (CID 131941999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).