4,4,4-trifluoro-3-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]butanoic acid

C9H12F3N3O3S — CID 63097925

IUPAC4,4,4-trifluoro-3-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]butanoic acid
SMILESCC(C)n1c(SC(CC(=O)O)C(F)(F)F)n[nH]c1=O
InChIInChI=1S/C9H12F3N3O3S/c1-4(2)15-7(18)13-14-8(15)19-5(3-6(16)17)9(10,11)12/h4-5H,3H2,1-2H3,(H,13,18)(H,16,17)
InChIKeyIFWGLDOULLOGIG-UHFFFAOYSA-N
MW299.27 g/mol
LogP1.65
Rot. Bonds5

About 4,4,4-trifluoro-3-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]butanoic acid

4,4,4-trifluoro-3-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]butanoic acid (PubChem CID 63097925) has the molecular formula C9H12F3N3O3S and a molecular weight of 299.27 g/mol. Its IUPAC name is 4,4,4-trifluoro-3-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]butanoic acid.

Molecular Properties

Compound Name4,4,4-trifluoro-3-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]butanoic acid
PubChem CID63097925
Molecular FormulaC9H12F3N3O3S
Molecular Weight299.27 g/mol
Exact Mass299.06
IUPAC Name4,4,4-trifluoro-3-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]butanoic acid
SMILESCC(C)n1c(SC(CC(=O)O)C(F)(F)F)n[nH]c1=O
InChIInChI=1S/C9H12F3N3O3S/c1-4(2)15-7(18)13-14-8(15)19-5(3-6(16)17)9(10,11)12/h4-5H,3H2,1-2H3,(H,13,18)(H,16,17)
InChIKeyIFWGLDOULLOGIG-UHFFFAOYSA-N
XLogP1.65
TPSA87.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.27
LogP ≤ 51.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4,4,4-trifluoro-3-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]butanoic acid?
The IUPAC name of 4,4,4-trifluoro-3-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]butanoic acid (CID 63097925) is 4,4,4-trifluoro-3-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]butanoic acid.
What is the SMILES notation for 4,4,4-trifluoro-3-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]butanoic acid?
The canonical SMILES for 4,4,4-trifluoro-3-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]butanoic acid is CC(C)n1c(SC(CC(=O)O)C(F)(F)F)n[nH]c1=O.
What is the InChIKey of 4,4,4-trifluoro-3-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]butanoic acid?
The InChIKey is IFWGLDOULLOGIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12F3N3O3S/c1-4(2)15-7(18)13-14-8(15)19-5(3-6(16)17)9(10,11)12/h4-5H,3H2,1-2H3,(H,13,18)(H,16,17).
What are the key properties of 4,4,4-trifluoro-3-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]butanoic acid?
4,4,4-trifluoro-3-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]butanoic acid has a molecular weight of 299.27 g/mol, XLogP of 1.65, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,4-trifluoro-3-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]butanoic acid is sourced from PubChem (CID 63097925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).