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

C10H11N3O4 — CID 81444317

IUPAC5-hydroxy-2-[[4-(1-hydroxyethyl)triazol-1-yl]methyl]pyran-4-one
SMILESCC(O)c1cn(Cc2cc(=O)c(O)co2)nn1
InChIInChI=1S/C10H11N3O4/c1-6(14)8-4-13(12-11-8)3-7-2-9(15)10(16)5-17-7/h2,4-6,14,16H,3H2,1H3
InChIKeyAAKXIVVJTFJZTA-UHFFFAOYSA-N
MW237.22 g/mol
LogP0.04
Rot. Bonds3

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

5-hydroxy-2-[[4-(1-hydroxyethyl)triazol-1-yl]methyl]pyran-4-one (PubChem CID 81444317) has the molecular formula C10H11N3O4 and a molecular weight of 237.22 g/mol. Its IUPAC name is 5-hydroxy-2-[[4-(1-hydroxyethyl)triazol-1-yl]methyl]pyran-4-one.

Molecular Properties

Compound Name5-hydroxy-2-[[4-(1-hydroxyethyl)triazol-1-yl]methyl]pyran-4-one
PubChem CID81444317
Molecular FormulaC10H11N3O4
Molecular Weight237.22 g/mol
Exact Mass237.07
IUPAC Name5-hydroxy-2-[[4-(1-hydroxyethyl)triazol-1-yl]methyl]pyran-4-one
SMILESCC(O)c1cn(Cc2cc(=O)c(O)co2)nn1
InChIInChI=1S/C10H11N3O4/c1-6(14)8-4-13(12-11-8)3-7-2-9(15)10(16)5-17-7/h2,4-6,14,16H,3H2,1H3
InChIKeyAAKXIVVJTFJZTA-UHFFFAOYSA-N
XLogP0.04
TPSA101.38 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.22
LogP ≤ 50.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-hydroxy-2-[[4-(1-hydroxyethyl)triazol-1-yl]methyl]pyran-4-one?
The IUPAC name of 5-hydroxy-2-[[4-(1-hydroxyethyl)triazol-1-yl]methyl]pyran-4-one (CID 81444317) is 5-hydroxy-2-[[4-(1-hydroxyethyl)triazol-1-yl]methyl]pyran-4-one.
What is the SMILES notation for 5-hydroxy-2-[[4-(1-hydroxyethyl)triazol-1-yl]methyl]pyran-4-one?
The canonical SMILES for 5-hydroxy-2-[[4-(1-hydroxyethyl)triazol-1-yl]methyl]pyran-4-one is CC(O)c1cn(Cc2cc(=O)c(O)co2)nn1.
What is the InChIKey of 5-hydroxy-2-[[4-(1-hydroxyethyl)triazol-1-yl]methyl]pyran-4-one?
The InChIKey is AAKXIVVJTFJZTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11N3O4/c1-6(14)8-4-13(12-11-8)3-7-2-9(15)10(16)5-17-7/h2,4-6,14,16H,3H2,1H3.
What are the key properties of 5-hydroxy-2-[[4-(1-hydroxyethyl)triazol-1-yl]methyl]pyran-4-one?
5-hydroxy-2-[[4-(1-hydroxyethyl)triazol-1-yl]methyl]pyran-4-one has a molecular weight of 237.22 g/mol, XLogP of 0.04, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hydroxy-2-[[4-(1-hydroxyethyl)triazol-1-yl]methyl]pyran-4-one is sourced from PubChem (CID 81444317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).