N-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]-2-(trifluoromethylsulfanyl)acetamide

C12H17F3N4O2S — CID 94516682

IUPACN-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]-2-(trifluoromethylsulfanyl)acetamide
SMILESO=C(CSC(F)(F)F)NCCCn1nc2n(c1=O)CCCC2
InChIInChI=1S/C12H17F3N4O2S/c13-12(14,15)22-8-10(20)16-5-3-7-19-11(21)18-6-2-1-4-9(18)17-19/h1-8H2,(H,16,20)
InChIKeyJKRKYFRYRJFECP-UHFFFAOYSA-N
MW338.36 g/mol
LogP1.14
Rot. Bonds6

About N-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]-2-(trifluoromethylsulfanyl)acetamide

N-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]-2-(trifluoromethylsulfanyl)acetamide (PubChem CID 94516682) has the molecular formula C12H17F3N4O2S and a molecular weight of 338.36 g/mol. Its IUPAC name is N-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]-2-(trifluoromethylsulfanyl)acetamide.

Molecular Properties

Compound NameN-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]-2-(trifluoromethylsulfanyl)acetamide
PubChem CID94516682
Molecular FormulaC12H17F3N4O2S
Molecular Weight338.36 g/mol
Exact Mass338.10
IUPAC NameN-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]-2-(trifluoromethylsulfanyl)acetamide
SMILESO=C(CSC(F)(F)F)NCCCn1nc2n(c1=O)CCCC2
InChIInChI=1S/C12H17F3N4O2S/c13-12(14,15)22-8-10(20)16-5-3-7-19-11(21)18-6-2-1-4-9(18)17-19/h1-8H2,(H,16,20)
InChIKeyJKRKYFRYRJFECP-UHFFFAOYSA-N
XLogP1.14
TPSA68.92 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.36
LogP ≤ 51.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]-2-(trifluoromethylsulfanyl)acetamide?
The IUPAC name of N-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]-2-(trifluoromethylsulfanyl)acetamide (CID 94516682) is N-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]-2-(trifluoromethylsulfanyl)acetamide.
What is the SMILES notation for N-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]-2-(trifluoromethylsulfanyl)acetamide?
The canonical SMILES for N-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]-2-(trifluoromethylsulfanyl)acetamide is O=C(CSC(F)(F)F)NCCCn1nc2n(c1=O)CCCC2.
What is the InChIKey of N-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]-2-(trifluoromethylsulfanyl)acetamide?
The InChIKey is JKRKYFRYRJFECP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F3N4O2S/c13-12(14,15)22-8-10(20)16-5-3-7-19-11(21)18-6-2-1-4-9(18)17-19/h1-8H2,(H,16,20).
What are the key properties of N-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]-2-(trifluoromethylsulfanyl)acetamide?
N-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]-2-(trifluoromethylsulfanyl)acetamide has a molecular weight of 338.36 g/mol, XLogP of 1.14, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]-2-(trifluoromethylsulfanyl)acetamide is sourced from PubChem (CID 94516682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).