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

C11H11F3N6OS — CID 154787731

IUPAC3-[2-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]amino]ethyl]-6,7-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-8-one
SMILESO=C1NCCn2c(CCNc3nc(C(F)(F)F)cs3)nnc21
InChIInChI=1S/C11H11F3N6OS/c12-11(13,14)6-5-22-10(17-6)16-2-1-7-18-19-8-9(21)15-3-4-20(7)8/h5H,1-4H2,(H,15,21)(H,16,17)
InChIKeyDAXCLVWDLJVSNE-UHFFFAOYSA-N
MW332.31 g/mol
LogP1.15
Rot. Bonds4

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

3-[2-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]amino]ethyl]-6,7-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-8-one (PubChem CID 154787731) has the molecular formula C11H11F3N6OS and a molecular weight of 332.31 g/mol. Its IUPAC name is 3-[2-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]amino]ethyl]-6,7-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-8-one.

Molecular Properties

Compound Name3-[2-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]amino]ethyl]-6,7-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-8-one
PubChem CID154787731
Molecular FormulaC11H11F3N6OS
Molecular Weight332.31 g/mol
Exact Mass332.07
IUPAC Name3-[2-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]amino]ethyl]-6,7-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-8-one
SMILESO=C1NCCn2c(CCNc3nc(C(F)(F)F)cs3)nnc21
InChIInChI=1S/C11H11F3N6OS/c12-11(13,14)6-5-22-10(17-6)16-2-1-7-18-19-8-9(21)15-3-4-20(7)8/h5H,1-4H2,(H,15,21)(H,16,17)
InChIKeyDAXCLVWDLJVSNE-UHFFFAOYSA-N
XLogP1.15
TPSA84.73 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.31
LogP ≤ 51.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]amino]ethyl]-6,7-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-8-one?
The IUPAC name of 3-[2-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]amino]ethyl]-6,7-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-8-one (CID 154787731) is 3-[2-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]amino]ethyl]-6,7-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-8-one.
What is the SMILES notation for 3-[2-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]amino]ethyl]-6,7-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-8-one?
The canonical SMILES for 3-[2-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]amino]ethyl]-6,7-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-8-one is O=C1NCCn2c(CCNc3nc(C(F)(F)F)cs3)nnc21.
What is the InChIKey of 3-[2-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]amino]ethyl]-6,7-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-8-one?
The InChIKey is DAXCLVWDLJVSNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11F3N6OS/c12-11(13,14)6-5-22-10(17-6)16-2-1-7-18-19-8-9(21)15-3-4-20(7)8/h5H,1-4H2,(H,15,21)(H,16,17).
What are the key properties of 3-[2-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]amino]ethyl]-6,7-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-8-one?
3-[2-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]amino]ethyl]-6,7-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-8-one has a molecular weight of 332.31 g/mol, XLogP of 1.15, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]amino]ethyl]-6,7-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-8-one is sourced from PubChem (CID 154787731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).