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

C9H8F3N5OS — CID 103368966

IUPAC3,3,3-trifluoro-2-[(3-oxo-[1,2,4]triazolo[4,3-a]pyrazin-2-yl)methyl]propanethioamide
SMILESNC(=S)C(Cn1nc2cnccn2c1=O)C(F)(F)F
InChIInChI=1S/C9H8F3N5OS/c10-9(11,12)5(7(13)19)4-17-8(18)16-2-1-14-3-6(16)15-17/h1-3,5H,4H2,(H2,13,19)
InChIKeyHRORKIJLOCZJMI-UHFFFAOYSA-N
MW291.26 g/mol
LogP0.36
Rot. Bonds3

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

3,3,3-trifluoro-2-[(3-oxo-[1,2,4]triazolo[4,3-a]pyrazin-2-yl)methyl]propanethioamide (PubChem CID 103368966) has the molecular formula C9H8F3N5OS and a molecular weight of 291.26 g/mol. Its IUPAC name is 3,3,3-trifluoro-2-[(3-oxo-[1,2,4]triazolo[4,3-a]pyrazin-2-yl)methyl]propanethioamide.

Molecular Properties

Compound Name3,3,3-trifluoro-2-[(3-oxo-[1,2,4]triazolo[4,3-a]pyrazin-2-yl)methyl]propanethioamide
PubChem CID103368966
Molecular FormulaC9H8F3N5OS
Molecular Weight291.26 g/mol
Exact Mass291.04
IUPAC Name3,3,3-trifluoro-2-[(3-oxo-[1,2,4]triazolo[4,3-a]pyrazin-2-yl)methyl]propanethioamide
SMILESNC(=S)C(Cn1nc2cnccn2c1=O)C(F)(F)F
InChIInChI=1S/C9H8F3N5OS/c10-9(11,12)5(7(13)19)4-17-8(18)16-2-1-14-3-6(16)15-17/h1-3,5H,4H2,(H2,13,19)
InChIKeyHRORKIJLOCZJMI-UHFFFAOYSA-N
XLogP0.36
TPSA78.21 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.26
LogP ≤ 50.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-2-[(3-oxo-[1,2,4]triazolo[4,3-a]pyrazin-2-yl)methyl]propanethioamide?
The IUPAC name of 3,3,3-trifluoro-2-[(3-oxo-[1,2,4]triazolo[4,3-a]pyrazin-2-yl)methyl]propanethioamide (CID 103368966) is 3,3,3-trifluoro-2-[(3-oxo-[1,2,4]triazolo[4,3-a]pyrazin-2-yl)methyl]propanethioamide.
What is the SMILES notation for 3,3,3-trifluoro-2-[(3-oxo-[1,2,4]triazolo[4,3-a]pyrazin-2-yl)methyl]propanethioamide?
The canonical SMILES for 3,3,3-trifluoro-2-[(3-oxo-[1,2,4]triazolo[4,3-a]pyrazin-2-yl)methyl]propanethioamide is NC(=S)C(Cn1nc2cnccn2c1=O)C(F)(F)F.
What is the InChIKey of 3,3,3-trifluoro-2-[(3-oxo-[1,2,4]triazolo[4,3-a]pyrazin-2-yl)methyl]propanethioamide?
The InChIKey is HRORKIJLOCZJMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8F3N5OS/c10-9(11,12)5(7(13)19)4-17-8(18)16-2-1-14-3-6(16)15-17/h1-3,5H,4H2,(H2,13,19).
What are the key properties of 3,3,3-trifluoro-2-[(3-oxo-[1,2,4]triazolo[4,3-a]pyrazin-2-yl)methyl]propanethioamide?
3,3,3-trifluoro-2-[(3-oxo-[1,2,4]triazolo[4,3-a]pyrazin-2-yl)methyl]propanethioamide has a molecular weight of 291.26 g/mol, XLogP of 0.36, 3 rotatable bonds, 1 hydrogen bond donors, and 6 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]pyrazin-2-yl)methyl]propanethioamide is sourced from PubChem (CID 103368966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).