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

C13H19ClF3N5OS — CID 120833304

IUPAC1-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)piperidin-1-yl]-2-(trifluoromethylsulfanyl)ethanone;hydrochloride
SMILESCl.O=C(CSC(F)(F)F)N1CCC(c2nnc3n2CCNC3)CC1
InChIInChI=1S/C13H18F3N5OS.ClH/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;1H
InChIKeyTUJUXRNKYFBDNQ-UHFFFAOYSA-N
MW385.84 g/mol
LogP1.76
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;hydrochloride

1-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)piperidin-1-yl]-2-(trifluoromethylsulfanyl)ethanone;hydrochloride (PubChem CID 120833304) has the molecular formula C13H19ClF3N5OS and a molecular weight of 385.84 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;hydrochloride.

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;hydrochloride
PubChem CID120833304
Molecular FormulaC13H19ClF3N5OS
Molecular Weight385.84 g/mol
Exact Mass385.10
IUPAC Name1-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)piperidin-1-yl]-2-(trifluoromethylsulfanyl)ethanone;hydrochloride
SMILESCl.O=C(CSC(F)(F)F)N1CCC(c2nnc3n2CCNC3)CC1
InChIInChI=1S/C13H18F3N5OS.ClH/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;1H
InChIKeyTUJUXRNKYFBDNQ-UHFFFAOYSA-N
XLogP1.76
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.84
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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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;hydrochloride?
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;hydrochloride (CID 120833304) is 1-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)piperidin-1-yl]-2-(trifluoromethylsulfanyl)ethanone;hydrochloride.
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;hydrochloride?
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;hydrochloride is Cl.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;hydrochloride?
The InChIKey is TUJUXRNKYFBDNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F3N5OS.ClH/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;1H.
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;hydrochloride?
1-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)piperidin-1-yl]-2-(trifluoromethylsulfanyl)ethanone;hydrochloride has a molecular weight of 385.84 g/mol, XLogP of 1.76, 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;hydrochloride is sourced from PubChem (CID 120833304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).