5-[1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-2H-triazole-4-carbonitrile

C16H16F3N5 — CID 122479017

IUPAC5-[1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-2H-triazole-4-carbonitrile
SMILESN#Cc1n[nH]nc1C1CCN(Cc2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C16H16F3N5/c17-16(18,19)13-3-1-2-11(8-13)10-24-6-4-12(5-7-24)15-14(9-20)21-23-22-15/h1-3,8,12H,4-7,10H2,(H,21,22,23)
InChIKeyNCNNABSCOIFRIW-UHFFFAOYSA-N
MW335.33 g/mol
LogP3.07
Rot. Bonds3

About 5-[1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-2H-triazole-4-carbonitrile

5-[1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-2H-triazole-4-carbonitrile (PubChem CID 122479017) has the molecular formula C16H16F3N5 and a molecular weight of 335.33 g/mol. Its IUPAC name is 5-[1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-2H-triazole-4-carbonitrile.

Molecular Properties

Compound Name5-[1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-2H-triazole-4-carbonitrile
PubChem CID122479017
Molecular FormulaC16H16F3N5
Molecular Weight335.33 g/mol
Exact Mass335.14
IUPAC Name5-[1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-2H-triazole-4-carbonitrile
SMILESN#Cc1n[nH]nc1C1CCN(Cc2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C16H16F3N5/c17-16(18,19)13-3-1-2-11(8-13)10-24-6-4-12(5-7-24)15-14(9-20)21-23-22-15/h1-3,8,12H,4-7,10H2,(H,21,22,23)
InChIKeyNCNNABSCOIFRIW-UHFFFAOYSA-N
XLogP3.07
TPSA68.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.33
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-bromo-1-[[3-(trifluoromethyl)phenyl]methyl]piperidine
CID 80679005
2-(4-fluorophenyl)-5-[1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-1,3,4-oxadiazole
CID 121073608
1-[[3-(trifluoromethyl)phenyl]methyl]piperazine;dihydrochloride
CID 13458726
1-[(3-fluorophenyl)methyl]-4-[3-[3-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]piperidine
CID 1485743
3-bromo-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine
CID 80677072
1-[[3-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxamide
CID 18093901
3-[1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-4,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene
CID 136980229
N-(6-cyanopyridazin-3-yl)-1-[[3-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxamide
CID 174579235
(3R)-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-amine;hydrochloride
CID 119905166
N'-hydroxy-1-[[3-(trifluoromethyl)phenyl]methyl]piperidine-4-carboximidamide
CID 77038991
1-(azetidin-3-yl)-4-[[3-(trifluoromethyl)phenyl]methyl]piperazine
CID 66202708
4-phenoxy-1-[[3-(trifluoromethyl)phenyl]methyl]piperidine;hydrochloride
CID 117068516

Frequently Asked Questions

What is the IUPAC name of 5-[1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-2H-triazole-4-carbonitrile?
The IUPAC name of 5-[1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-2H-triazole-4-carbonitrile (CID 122479017) is 5-[1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-2H-triazole-4-carbonitrile.
What is the SMILES notation for 5-[1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-2H-triazole-4-carbonitrile?
The canonical SMILES for 5-[1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-2H-triazole-4-carbonitrile is N#Cc1n[nH]nc1C1CCN(Cc2cccc(C(F)(F)F)c2)CC1.
What is the InChIKey of 5-[1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-2H-triazole-4-carbonitrile?
The InChIKey is NCNNABSCOIFRIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16F3N5/c17-16(18,19)13-3-1-2-11(8-13)10-24-6-4-12(5-7-24)15-14(9-20)21-23-22-15/h1-3,8,12H,4-7,10H2,(H,21,22,23).
What are the key properties of 5-[1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-2H-triazole-4-carbonitrile?
5-[1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-2H-triazole-4-carbonitrile has a molecular weight of 335.33 g/mol, XLogP of 3.07, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-2H-triazole-4-carbonitrile is sourced from PubChem (CID 122479017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).