3,3,3-trifluoro-2-[(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)methyl]propanethioamide

C10H9F3N4OS — CID 103368875

IUPAC3,3,3-trifluoro-2-[(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)methyl]propanethioamide
SMILESNC(=S)C(Cn1nc2ccccn2c1=O)C(F)(F)F
InChIInChI=1S/C10H9F3N4OS/c11-10(12,13)6(8(14)19)5-17-9(18)16-4-2-1-3-7(16)15-17/h1-4,6H,5H2,(H2,14,19)
InChIKeyOEUNVUWCNXULGR-UHFFFAOYSA-N
MW290.27 g/mol
LogP0.96
Rot. Bonds3

About 3,3,3-trifluoro-2-[(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)methyl]propanethioamide

3,3,3-trifluoro-2-[(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)methyl]propanethioamide (PubChem CID 103368875) has the molecular formula C10H9F3N4OS and a molecular weight of 290.27 g/mol. Its IUPAC name is 3,3,3-trifluoro-2-[(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)methyl]propanethioamide.

Molecular Properties

Compound Name3,3,3-trifluoro-2-[(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)methyl]propanethioamide
PubChem CID103368875
Molecular FormulaC10H9F3N4OS
Molecular Weight290.27 g/mol
Exact Mass290.04
IUPAC Name3,3,3-trifluoro-2-[(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)methyl]propanethioamide
SMILESNC(=S)C(Cn1nc2ccccn2c1=O)C(F)(F)F
InChIInChI=1S/C10H9F3N4OS/c11-10(12,13)6(8(14)19)5-17-9(18)16-4-2-1-3-7(16)15-17/h1-4,6H,5H2,(H2,14,19)
InChIKeyOEUNVUWCNXULGR-UHFFFAOYSA-N
XLogP0.96
TPSA65.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.27
LogP ≤ 50.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(3-oxo-2H,3H-(1,2,4)triazolo(4,3-a)pyridin-2-yl)ethanethioamide
CID 24710736
2-(4-Amino-1,1,1-trifluorobutan-2-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-one
CID 43753219
3,3,3-Trifluoro-2-[(3-oxo-[1,2,4]triazolo[4,3-a]pyrazin-2-yl)methyl]propanethioamide
CID 103368966
2-[2-(Aminomethyl)-3,3,3-trifluoropropyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one
CID 113807403
4-(3-Oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)butanethioamide
CID 24705395
3-(3-Oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propanethioamide
CID 24708462
2-(3-Amino-2-methylpropyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one
CID 43174990
2-Methyl-3-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propanethioamide
CID 43367988
5-(3-Oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)pentanethioamide
CID 54966593

Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-2-[(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)methyl]propanethioamide?
The IUPAC name of 3,3,3-trifluoro-2-[(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)methyl]propanethioamide (CID 103368875) is 3,3,3-trifluoro-2-[(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)methyl]propanethioamide.
What is the SMILES notation for 3,3,3-trifluoro-2-[(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)methyl]propanethioamide?
The canonical SMILES for 3,3,3-trifluoro-2-[(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)methyl]propanethioamide is NC(=S)C(Cn1nc2ccccn2c1=O)C(F)(F)F.
What is the InChIKey of 3,3,3-trifluoro-2-[(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)methyl]propanethioamide?
The InChIKey is OEUNVUWCNXULGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9F3N4OS/c11-10(12,13)6(8(14)19)5-17-9(18)16-4-2-1-3-7(16)15-17/h1-4,6H,5H2,(H2,14,19).
What are the key properties of 3,3,3-trifluoro-2-[(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)methyl]propanethioamide?
3,3,3-trifluoro-2-[(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)methyl]propanethioamide has a molecular weight of 290.27 g/mol, XLogP of 0.96, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-2-[(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)methyl]propanethioamide is sourced from PubChem (CID 103368875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).