1-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)piperidin-1-yl]-2-(trifluoromethylsulfanyl)ethanone

C13H18F3N5OS — CID 120833305

IUPAC1-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)piperidin-1-yl]-2-(trifluoromethylsulfanyl)ethanone
SMILESO=C(CSC(F)(F)F)N1CCC(c2nnc3n2CCNC3)CC1
InChIInChI=1S/C13H18F3N5OS/c14-13(15,16)23-8-11(22)20-4-1-9(2-5-20)12-19-18-10-7-17-3-6-21(10)12/h9,17H,1-8H2
InChIKeyIPKUNEBKKFZOHT-UHFFFAOYSA-N
MW349.38 g/mol
LogP1.34
Rot. Bonds3

About 1-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)piperidin-1-yl]-2-(trifluoromethylsulfanyl)ethanone

1-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)piperidin-1-yl]-2-(trifluoromethylsulfanyl)ethanone (PubChem CID 120833305) has the molecular formula C13H18F3N5OS and a molecular weight of 349.38 g/mol. Its IUPAC name is 1-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)piperidin-1-yl]-2-(trifluoromethylsulfanyl)ethanone.

Molecular Properties

Compound Name1-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)piperidin-1-yl]-2-(trifluoromethylsulfanyl)ethanone
PubChem CID120833305
Molecular FormulaC13H18F3N5OS
Molecular Weight349.38 g/mol
Exact Mass349.12
IUPAC Name1-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)piperidin-1-yl]-2-(trifluoromethylsulfanyl)ethanone
SMILESO=C(CSC(F)(F)F)N1CCC(c2nnc3n2CCNC3)CC1
InChIInChI=1S/C13H18F3N5OS/c14-13(15,16)23-8-11(22)20-4-1-9(2-5-20)12-19-18-10-7-17-3-6-21(10)12/h9,17H,1-8H2
InChIKeyIPKUNEBKKFZOHT-UHFFFAOYSA-N
XLogP1.34
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.38
LogP ≤ 51.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)piperidin-1-yl]-2-(trifluoromethylsulfanyl)ethanone?
The IUPAC name of 1-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)piperidin-1-yl]-2-(trifluoromethylsulfanyl)ethanone (CID 120833305) is 1-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)piperidin-1-yl]-2-(trifluoromethylsulfanyl)ethanone.
What is the SMILES notation for 1-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)piperidin-1-yl]-2-(trifluoromethylsulfanyl)ethanone?
The canonical SMILES for 1-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)piperidin-1-yl]-2-(trifluoromethylsulfanyl)ethanone is O=C(CSC(F)(F)F)N1CCC(c2nnc3n2CCNC3)CC1.
What is the InChIKey of 1-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)piperidin-1-yl]-2-(trifluoromethylsulfanyl)ethanone?
The InChIKey is IPKUNEBKKFZOHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F3N5OS/c14-13(15,16)23-8-11(22)20-4-1-9(2-5-20)12-19-18-10-7-17-3-6-21(10)12/h9,17H,1-8H2.
What are the key properties of 1-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)piperidin-1-yl]-2-(trifluoromethylsulfanyl)ethanone?
1-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)piperidin-1-yl]-2-(trifluoromethylsulfanyl)ethanone has a molecular weight of 349.38 g/mol, XLogP of 1.34, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)piperidin-1-yl]-2-(trifluoromethylsulfanyl)ethanone is sourced from PubChem (CID 120833305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).