4-methyl-1-[4-(oxolan-2-ylmethyl)-5-[[3-(2,2,2-trifluoroethoxy)phenyl]methylsulfanyl]-1,2,4-triazol-3-yl]piperidine

C22H29F3N4O2S — CID 60541315

IUPAC4-methyl-1-[4-(oxolan-2-ylmethyl)-5-[[3-(2,2,2-trifluoroethoxy)phenyl]methylsulfanyl]-1,2,4-triazol-3-yl]piperidine
SMILESCC1CCN(c2nnc(SCc3cccc(OCC(F)(F)F)c3)n2CC2CCCO2)CC1
InChIInChI=1S/C22H29F3N4O2S/c1-16-7-9-28(10-8-16)20-26-27-21(29(20)13-19-6-3-11-30-19)32-14-17-4-2-5-18(12-17)31-15-22(23,24)25/h2,4-5,12,16,19H,3,6-11,13-15H2,1H3
InChIKeyYLDBRAIPLWQLDH-UHFFFAOYSA-N
MW470.56 g/mol
LogP4.93
Rot. Bonds8

About 4-methyl-1-[4-(oxolan-2-ylmethyl)-5-[[3-(2,2,2-trifluoroethoxy)phenyl]methylsulfanyl]-1,2,4-triazol-3-yl]piperidine

4-methyl-1-[4-(oxolan-2-ylmethyl)-5-[[3-(2,2,2-trifluoroethoxy)phenyl]methylsulfanyl]-1,2,4-triazol-3-yl]piperidine (PubChem CID 60541315) has the molecular formula C22H29F3N4O2S and a molecular weight of 470.56 g/mol. Its IUPAC name is 4-methyl-1-[4-(oxolan-2-ylmethyl)-5-[[3-(2,2,2-trifluoroethoxy)phenyl]methylsulfanyl]-1,2,4-triazol-3-yl]piperidine.

Molecular Properties

Compound Name4-methyl-1-[4-(oxolan-2-ylmethyl)-5-[[3-(2,2,2-trifluoroethoxy)phenyl]methylsulfanyl]-1,2,4-triazol-3-yl]piperidine
PubChem CID60541315
Molecular FormulaC22H29F3N4O2S
Molecular Weight470.56 g/mol
Exact Mass470.20
IUPAC Name4-methyl-1-[4-(oxolan-2-ylmethyl)-5-[[3-(2,2,2-trifluoroethoxy)phenyl]methylsulfanyl]-1,2,4-triazol-3-yl]piperidine
SMILESCC1CCN(c2nnc(SCc3cccc(OCC(F)(F)F)c3)n2CC2CCCO2)CC1
InChIInChI=1S/C22H29F3N4O2S/c1-16-7-9-28(10-8-16)20-26-27-21(29(20)13-19-6-3-11-30-19)32-14-17-4-2-5-18(12-17)31-15-22(23,24)25/h2,4-5,12,16,19H,3,6-11,13-15H2,1H3
InChIKeyYLDBRAIPLWQLDH-UHFFFAOYSA-N
XLogP4.93
TPSA52.41 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.56
LogP ≤ 54.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-1-[4-(oxolan-2-ylmethyl)-5-[[3-(2,2,2-trifluoroethoxy)phenyl]methylsulfanyl]-1,2,4-triazol-3-yl]piperidine?
The IUPAC name of 4-methyl-1-[4-(oxolan-2-ylmethyl)-5-[[3-(2,2,2-trifluoroethoxy)phenyl]methylsulfanyl]-1,2,4-triazol-3-yl]piperidine (CID 60541315) is 4-methyl-1-[4-(oxolan-2-ylmethyl)-5-[[3-(2,2,2-trifluoroethoxy)phenyl]methylsulfanyl]-1,2,4-triazol-3-yl]piperidine.
What is the SMILES notation for 4-methyl-1-[4-(oxolan-2-ylmethyl)-5-[[3-(2,2,2-trifluoroethoxy)phenyl]methylsulfanyl]-1,2,4-triazol-3-yl]piperidine?
The canonical SMILES for 4-methyl-1-[4-(oxolan-2-ylmethyl)-5-[[3-(2,2,2-trifluoroethoxy)phenyl]methylsulfanyl]-1,2,4-triazol-3-yl]piperidine is CC1CCN(c2nnc(SCc3cccc(OCC(F)(F)F)c3)n2CC2CCCO2)CC1.
What is the InChIKey of 4-methyl-1-[4-(oxolan-2-ylmethyl)-5-[[3-(2,2,2-trifluoroethoxy)phenyl]methylsulfanyl]-1,2,4-triazol-3-yl]piperidine?
The InChIKey is YLDBRAIPLWQLDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29F3N4O2S/c1-16-7-9-28(10-8-16)20-26-27-21(29(20)13-19-6-3-11-30-19)32-14-17-4-2-5-18(12-17)31-15-22(23,24)25/h2,4-5,12,16,19H,3,6-11,13-15H2,1H3.
What are the key properties of 4-methyl-1-[4-(oxolan-2-ylmethyl)-5-[[3-(2,2,2-trifluoroethoxy)phenyl]methylsulfanyl]-1,2,4-triazol-3-yl]piperidine?
4-methyl-1-[4-(oxolan-2-ylmethyl)-5-[[3-(2,2,2-trifluoroethoxy)phenyl]methylsulfanyl]-1,2,4-triazol-3-yl]piperidine has a molecular weight of 470.56 g/mol, XLogP of 4.93, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-1-[4-(oxolan-2-ylmethyl)-5-[[3-(2,2,2-trifluoroethoxy)phenyl]methylsulfanyl]-1,2,4-triazol-3-yl]piperidine is sourced from PubChem (CID 60541315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).