3-[[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methyl]thiomorpholine

C11H16F3N5S — CID 82917988

IUPAC3-[[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methyl]thiomorpholine
SMILESFC(F)(F)c1nnc2n1CCN(CC1CSCCN1)C2
InChIInChI=1S/C11H16F3N5S/c12-11(13,14)10-17-16-9-6-18(2-3-19(9)10)5-8-7-20-4-1-15-8/h8,15H,1-7H2
InChIKeyCWLLIMIZHUEFOL-UHFFFAOYSA-N
MW307.35 g/mol
LogP0.82
Rot. Bonds2

About 3-[[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methyl]thiomorpholine

3-[[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methyl]thiomorpholine (PubChem CID 82917988) has the molecular formula C11H16F3N5S and a molecular weight of 307.35 g/mol. Its IUPAC name is 3-[[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methyl]thiomorpholine.

Molecular Properties

Compound Name3-[[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methyl]thiomorpholine
PubChem CID82917988
Molecular FormulaC11H16F3N5S
Molecular Weight307.35 g/mol
Exact Mass307.11
IUPAC Name3-[[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methyl]thiomorpholine
SMILESFC(F)(F)c1nnc2n1CCN(CC1CSCCN1)C2
InChIInChI=1S/C11H16F3N5S/c12-11(13,14)10-17-16-9-6-18(2-3-19(9)10)5-8-7-20-4-1-15-8/h8,15H,1-7H2
InChIKeyCWLLIMIZHUEFOL-UHFFFAOYSA-N
XLogP0.82
TPSA45.98 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.35
LogP ≤ 50.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methyl]thiomorpholine?
The IUPAC name of 3-[[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methyl]thiomorpholine (CID 82917988) is 3-[[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methyl]thiomorpholine.
What is the SMILES notation for 3-[[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methyl]thiomorpholine?
The canonical SMILES for 3-[[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methyl]thiomorpholine is FC(F)(F)c1nnc2n1CCN(CC1CSCCN1)C2.
What is the InChIKey of 3-[[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methyl]thiomorpholine?
The InChIKey is CWLLIMIZHUEFOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16F3N5S/c12-11(13,14)10-17-16-9-6-18(2-3-19(9)10)5-8-7-20-4-1-15-8/h8,15H,1-7H2.
What are the key properties of 3-[[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methyl]thiomorpholine?
3-[[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methyl]thiomorpholine has a molecular weight of 307.35 g/mol, XLogP of 0.82, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methyl]thiomorpholine is sourced from PubChem (CID 82917988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).