1-[2-[4-[[3-(trifluoromethyl)phenyl]sulfinylmethyl]triazol-1-yl]ethyl]piperidine

C17H21F3N4OS — CID 170636581

IUPAC1-[2-[4-[[3-(trifluoromethyl)phenyl]sulfinylmethyl]triazol-1-yl]ethyl]piperidine
SMILESO=S(Cc1cn(CCN2CCCCC2)nn1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C17H21F3N4OS/c18-17(19,20)14-5-4-6-16(11-14)26(25)13-15-12-24(22-21-15)10-9-23-7-2-1-3-8-23/h4-6,11-12H,1-3,7-10,13H2
InChIKeyNTYDTYWSOIWAGD-UHFFFAOYSA-N
MW386.44 g/mol
LogP3.09
Rot. Bonds6

About 1-[2-[4-[[3-(trifluoromethyl)phenyl]sulfinylmethyl]triazol-1-yl]ethyl]piperidine

1-[2-[4-[[3-(trifluoromethyl)phenyl]sulfinylmethyl]triazol-1-yl]ethyl]piperidine (PubChem CID 170636581) has the molecular formula C17H21F3N4OS and a molecular weight of 386.44 g/mol. Its IUPAC name is 1-[2-[4-[[3-(trifluoromethyl)phenyl]sulfinylmethyl]triazol-1-yl]ethyl]piperidine.

Molecular Properties

Compound Name1-[2-[4-[[3-(trifluoromethyl)phenyl]sulfinylmethyl]triazol-1-yl]ethyl]piperidine
PubChem CID170636581
Molecular FormulaC17H21F3N4OS
Molecular Weight386.44 g/mol
Exact Mass386.14
IUPAC Name1-[2-[4-[[3-(trifluoromethyl)phenyl]sulfinylmethyl]triazol-1-yl]ethyl]piperidine
SMILESO=S(Cc1cn(CCN2CCCCC2)nn1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C17H21F3N4OS/c18-17(19,20)14-5-4-6-16(11-14)26(25)13-15-12-24(22-21-15)10-9-23-7-2-1-3-8-23/h4-6,11-12H,1-3,7-10,13H2
InChIKeyNTYDTYWSOIWAGD-UHFFFAOYSA-N
XLogP3.09
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.44
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-[[3-(trifluoromethyl)phenyl]sulfinylmethyl]triazol-1-yl]ethyl]piperidine?
The IUPAC name of 1-[2-[4-[[3-(trifluoromethyl)phenyl]sulfinylmethyl]triazol-1-yl]ethyl]piperidine (CID 170636581) is 1-[2-[4-[[3-(trifluoromethyl)phenyl]sulfinylmethyl]triazol-1-yl]ethyl]piperidine.
What is the SMILES notation for 1-[2-[4-[[3-(trifluoromethyl)phenyl]sulfinylmethyl]triazol-1-yl]ethyl]piperidine?
The canonical SMILES for 1-[2-[4-[[3-(trifluoromethyl)phenyl]sulfinylmethyl]triazol-1-yl]ethyl]piperidine is O=S(Cc1cn(CCN2CCCCC2)nn1)c1cccc(C(F)(F)F)c1.
What is the InChIKey of 1-[2-[4-[[3-(trifluoromethyl)phenyl]sulfinylmethyl]triazol-1-yl]ethyl]piperidine?
The InChIKey is NTYDTYWSOIWAGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21F3N4OS/c18-17(19,20)14-5-4-6-16(11-14)26(25)13-15-12-24(22-21-15)10-9-23-7-2-1-3-8-23/h4-6,11-12H,1-3,7-10,13H2.
What are the key properties of 1-[2-[4-[[3-(trifluoromethyl)phenyl]sulfinylmethyl]triazol-1-yl]ethyl]piperidine?
1-[2-[4-[[3-(trifluoromethyl)phenyl]sulfinylmethyl]triazol-1-yl]ethyl]piperidine has a molecular weight of 386.44 g/mol, XLogP of 3.09, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-[[3-(trifluoromethyl)phenyl]sulfinylmethyl]triazol-1-yl]ethyl]piperidine is sourced from PubChem (CID 170636581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).