3,3,3-trifluoro-2-(1,2,4-triazol-1-ylmethyl)propanethioamide

C6H7F3N4S — CID 103368881

IUPAC3,3,3-trifluoro-2-(1,2,4-triazol-1-ylmethyl)propanethioamide
SMILESNC(=S)C(Cn1cncn1)C(F)(F)F
InChIInChI=1S/C6H7F3N4S/c7-6(8,9)4(5(10)14)1-13-3-11-2-12-13/h2-4H,1H2,(H2,10,14)
InChIKeyJPRURHIYDDSLPM-UHFFFAOYSA-N
MW224.21 g/mol
LogP0.74
Rot. Bonds3

About 3,3,3-trifluoro-2-(1,2,4-triazol-1-ylmethyl)propanethioamide

3,3,3-trifluoro-2-(1,2,4-triazol-1-ylmethyl)propanethioamide (PubChem CID 103368881) has the molecular formula C6H7F3N4S and a molecular weight of 224.21 g/mol. Its IUPAC name is 3,3,3-trifluoro-2-(1,2,4-triazol-1-ylmethyl)propanethioamide.

Molecular Properties

Compound Name3,3,3-trifluoro-2-(1,2,4-triazol-1-ylmethyl)propanethioamide
PubChem CID103368881
Molecular FormulaC6H7F3N4S
Molecular Weight224.21 g/mol
Exact Mass224.03
IUPAC Name3,3,3-trifluoro-2-(1,2,4-triazol-1-ylmethyl)propanethioamide
SMILESNC(=S)C(Cn1cncn1)C(F)(F)F
InChIInChI=1S/C6H7F3N4S/c7-6(8,9)4(5(10)14)1-13-3-11-2-12-13/h2-4H,1H2,(H2,10,14)
InChIKeyJPRURHIYDDSLPM-UHFFFAOYSA-N
XLogP0.74
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.21
LogP ≤ 50.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-(1,2,4-triazol-1-ylmethyl)propanethioamide?
The IUPAC name of 3,3,3-trifluoro-2-(1,2,4-triazol-1-ylmethyl)propanethioamide (CID 103368881) is 3,3,3-trifluoro-2-(1,2,4-triazol-1-ylmethyl)propanethioamide.
What is the SMILES notation for 3,3,3-trifluoro-2-(1,2,4-triazol-1-ylmethyl)propanethioamide?
The canonical SMILES for 3,3,3-trifluoro-2-(1,2,4-triazol-1-ylmethyl)propanethioamide is NC(=S)C(Cn1cncn1)C(F)(F)F.
What is the InChIKey of 3,3,3-trifluoro-2-(1,2,4-triazol-1-ylmethyl)propanethioamide?
The InChIKey is JPRURHIYDDSLPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7F3N4S/c7-6(8,9)4(5(10)14)1-13-3-11-2-12-13/h2-4H,1H2,(H2,10,14).
What are the key properties of 3,3,3-trifluoro-2-(1,2,4-triazol-1-ylmethyl)propanethioamide?
3,3,3-trifluoro-2-(1,2,4-triazol-1-ylmethyl)propanethioamide has a molecular weight of 224.21 g/mol, XLogP of 0.74, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-2-(1,2,4-triazol-1-ylmethyl)propanethioamide is sourced from PubChem (CID 103368881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).