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

C12H18F3N5S — CID 66419976

IUPAC3-[2-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]ethyl]thiomorpholine
SMILESFC(F)(F)c1nnc2n1CCN(CCC1CSCCN1)C2
InChIInChI=1S/C12H18F3N5S/c13-12(14,15)11-18-17-10-7-19(4-5-20(10)11)3-1-9-8-21-6-2-16-9/h9,16H,1-8H2
InChIKeyIOPSNRBTRGMVEW-UHFFFAOYSA-N
MW321.37 g/mol
LogP1.21
Rot. Bonds3

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

3-[2-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]ethyl]thiomorpholine (PubChem CID 66419976) has the molecular formula C12H18F3N5S and a molecular weight of 321.37 g/mol. Its IUPAC name is 3-[2-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]ethyl]thiomorpholine.

Molecular Properties

Compound Name3-[2-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]ethyl]thiomorpholine
PubChem CID66419976
Molecular FormulaC12H18F3N5S
Molecular Weight321.37 g/mol
Exact Mass321.12
IUPAC Name3-[2-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]ethyl]thiomorpholine
SMILESFC(F)(F)c1nnc2n1CCN(CCC1CSCCN1)C2
InChIInChI=1S/C12H18F3N5S/c13-12(14,15)11-18-17-10-7-19(4-5-20(10)11)3-1-9-8-21-6-2-16-9/h9,16H,1-8H2
InChIKeyIOPSNRBTRGMVEW-UHFFFAOYSA-N
XLogP1.21
TPSA45.98 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.37
LogP ≤ 51.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[2-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]ethyl]thiomorpholine?
The IUPAC name of 3-[2-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]ethyl]thiomorpholine (CID 66419976) is 3-[2-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]ethyl]thiomorpholine.
What is the SMILES notation for 3-[2-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]ethyl]thiomorpholine?
The canonical SMILES for 3-[2-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]ethyl]thiomorpholine is FC(F)(F)c1nnc2n1CCN(CCC1CSCCN1)C2.
What is the InChIKey of 3-[2-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]ethyl]thiomorpholine?
The InChIKey is IOPSNRBTRGMVEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18F3N5S/c13-12(14,15)11-18-17-10-7-19(4-5-20(10)11)3-1-9-8-21-6-2-16-9/h9,16H,1-8H2.
What are the key properties of 3-[2-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]ethyl]thiomorpholine?
3-[2-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]ethyl]thiomorpholine has a molecular weight of 321.37 g/mol, XLogP of 1.21, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]ethyl]thiomorpholine is sourced from PubChem (CID 66419976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).