5-hydroxy-2-[[4-(2,2,2-trifluoroacetyl)triazol-1-yl]methyl]pyran-4-one

C10H6F3N3O4 — CID 62580707

IUPAC5-hydroxy-2-[[4-(2,2,2-trifluoroacetyl)triazol-1-yl]methyl]pyran-4-one
SMILESO=C(c1cn(Cc2cc(=O)c(O)co2)nn1)C(F)(F)F
InChIInChI=1S/C10H6F3N3O4/c11-10(12,13)9(19)6-3-16(15-14-6)2-5-1-7(17)8(18)4-20-5/h1,3-4,18H,2H2
InChIKeyWROHOXDNXNIDKV-UHFFFAOYSA-N
MW289.17 g/mol
LogP0.73
Rot. Bonds3

About 5-hydroxy-2-[[4-(2,2,2-trifluoroacetyl)triazol-1-yl]methyl]pyran-4-one

5-hydroxy-2-[[4-(2,2,2-trifluoroacetyl)triazol-1-yl]methyl]pyran-4-one (PubChem CID 62580707) has the molecular formula C10H6F3N3O4 and a molecular weight of 289.17 g/mol. Its IUPAC name is 5-hydroxy-2-[[4-(2,2,2-trifluoroacetyl)triazol-1-yl]methyl]pyran-4-one.

Molecular Properties

Compound Name5-hydroxy-2-[[4-(2,2,2-trifluoroacetyl)triazol-1-yl]methyl]pyran-4-one
PubChem CID62580707
Molecular FormulaC10H6F3N3O4
Molecular Weight289.17 g/mol
Exact Mass289.03
IUPAC Name5-hydroxy-2-[[4-(2,2,2-trifluoroacetyl)triazol-1-yl]methyl]pyran-4-one
SMILESO=C(c1cn(Cc2cc(=O)c(O)co2)nn1)C(F)(F)F
InChIInChI=1S/C10H6F3N3O4/c11-10(12,13)9(19)6-3-16(15-14-6)2-5-1-7(17)8(18)4-20-5/h1,3-4,18H,2H2
InChIKeyWROHOXDNXNIDKV-UHFFFAOYSA-N
XLogP0.73
TPSA98.22 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.17
LogP ≤ 50.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 5-hydroxy-2-[[4-(2,2,2-trifluoroacetyl)triazol-1-yl]methyl]pyran-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-hydroxy-2-[[4-(2,2,2-trifluoroacetyl)triazol-1-yl]methyl]pyran-4-one?
The IUPAC name of 5-hydroxy-2-[[4-(2,2,2-trifluoroacetyl)triazol-1-yl]methyl]pyran-4-one (CID 62580707) is 5-hydroxy-2-[[4-(2,2,2-trifluoroacetyl)triazol-1-yl]methyl]pyran-4-one.
What is the SMILES notation for 5-hydroxy-2-[[4-(2,2,2-trifluoroacetyl)triazol-1-yl]methyl]pyran-4-one?
The canonical SMILES for 5-hydroxy-2-[[4-(2,2,2-trifluoroacetyl)triazol-1-yl]methyl]pyran-4-one is O=C(c1cn(Cc2cc(=O)c(O)co2)nn1)C(F)(F)F.
What is the InChIKey of 5-hydroxy-2-[[4-(2,2,2-trifluoroacetyl)triazol-1-yl]methyl]pyran-4-one?
The InChIKey is WROHOXDNXNIDKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6F3N3O4/c11-10(12,13)9(19)6-3-16(15-14-6)2-5-1-7(17)8(18)4-20-5/h1,3-4,18H,2H2.
What are the key properties of 5-hydroxy-2-[[4-(2,2,2-trifluoroacetyl)triazol-1-yl]methyl]pyran-4-one?
5-hydroxy-2-[[4-(2,2,2-trifluoroacetyl)triazol-1-yl]methyl]pyran-4-one has a molecular weight of 289.17 g/mol, XLogP of 0.73, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hydroxy-2-[[4-(2,2,2-trifluoroacetyl)triazol-1-yl]methyl]pyran-4-one is sourced from PubChem (CID 62580707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).