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

C12H16N4O4 — CID 66192488

IUPAC5-hydroxy-2-[[4-[(2-methoxyethylamino)methyl]triazol-1-yl]methyl]pyran-4-one
SMILESCOCCNCc1cn(Cc2cc(=O)c(O)co2)nn1
InChIInChI=1S/C12H16N4O4/c1-19-3-2-13-5-9-6-16(15-14-9)7-10-4-11(17)12(18)8-20-10/h4,6,8,13,18H,2-3,5,7H2,1H3
InChIKeyRRWKXMHDXYYXSJ-UHFFFAOYSA-N
MW280.28 g/mol
LogP-0.28
Rot. Bonds7

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

5-hydroxy-2-[[4-[(2-methoxyethylamino)methyl]triazol-1-yl]methyl]pyran-4-one (PubChem CID 66192488) has the molecular formula C12H16N4O4 and a molecular weight of 280.28 g/mol. Its IUPAC name is 5-hydroxy-2-[[4-[(2-methoxyethylamino)methyl]triazol-1-yl]methyl]pyran-4-one.

Molecular Properties

Compound Name5-hydroxy-2-[[4-[(2-methoxyethylamino)methyl]triazol-1-yl]methyl]pyran-4-one
PubChem CID66192488
Molecular FormulaC12H16N4O4
Molecular Weight280.28 g/mol
Exact Mass280.12
IUPAC Name5-hydroxy-2-[[4-[(2-methoxyethylamino)methyl]triazol-1-yl]methyl]pyran-4-one
SMILESCOCCNCc1cn(Cc2cc(=O)c(O)co2)nn1
InChIInChI=1S/C12H16N4O4/c1-19-3-2-13-5-9-6-16(15-14-9)7-10-4-11(17)12(18)8-20-10/h4,6,8,13,18H,2-3,5,7H2,1H3
InChIKeyRRWKXMHDXYYXSJ-UHFFFAOYSA-N
XLogP-0.28
TPSA102.41 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.28
LogP ≤ 5-0.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

5-hydroxy-2-[[4-(propylaminomethyl)triazol-1-yl]methyl]pyran-4-one
CID 66191785
N-[[1-[(3,4-dichlorophenyl)methyl]triazol-4-yl]methyl]-2-methoxyethanamine
CID 66192493
N-[[1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]triazol-4-yl]methyl]-2-methoxyethanamine
CID 66205624
2-[4-[(2-methoxyethylamino)methyl]triazol-1-yl]-1-piperidin-1-ylethanone
CID 66206840
N-[[1-[(2-fluoro-4-methoxyphenyl)methyl]triazol-4-yl]methyl]-2-methoxyethanamine
CID 102879879
N-ethyl-2-[4-[(2-methoxyethylamino)methyl]triazol-1-yl]-N-methylacetamide
CID 66205413
N-[(1-heptyltriazol-4-yl)methyl]-2-methoxyethanamine
CID 66192486
2-methoxy-N-[[1-(3,3,3-trifluoropropyl)triazol-4-yl]methyl]ethanamine
CID 66204200
5-hydroxy-2-[[4-(2,2,2-trifluoroacetyl)triazol-1-yl]methyl]pyran-4-one
CID 62580707
N-butyl-2-[4-[(2-methoxyethylamino)methyl]triazol-1-yl]acetamide
CID 66205021
2-methoxy-N-[[1-[(1-propyltetrazol-5-yl)methyl]triazol-4-yl]methyl]ethanamine
CID 66204818
2-methoxy-N-[[1-(oxan-4-ylmethyl)triazol-4-yl]methyl]ethanamine
CID 66205617

Frequently Asked Questions

What is the IUPAC name of 5-hydroxy-2-[[4-[(2-methoxyethylamino)methyl]triazol-1-yl]methyl]pyran-4-one?
The IUPAC name of 5-hydroxy-2-[[4-[(2-methoxyethylamino)methyl]triazol-1-yl]methyl]pyran-4-one (CID 66192488) is 5-hydroxy-2-[[4-[(2-methoxyethylamino)methyl]triazol-1-yl]methyl]pyran-4-one.
What is the SMILES notation for 5-hydroxy-2-[[4-[(2-methoxyethylamino)methyl]triazol-1-yl]methyl]pyran-4-one?
The canonical SMILES for 5-hydroxy-2-[[4-[(2-methoxyethylamino)methyl]triazol-1-yl]methyl]pyran-4-one is COCCNCc1cn(Cc2cc(=O)c(O)co2)nn1.
What is the InChIKey of 5-hydroxy-2-[[4-[(2-methoxyethylamino)methyl]triazol-1-yl]methyl]pyran-4-one?
The InChIKey is RRWKXMHDXYYXSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4O4/c1-19-3-2-13-5-9-6-16(15-14-9)7-10-4-11(17)12(18)8-20-10/h4,6,8,13,18H,2-3,5,7H2,1H3.
What are the key properties of 5-hydroxy-2-[[4-[(2-methoxyethylamino)methyl]triazol-1-yl]methyl]pyran-4-one?
5-hydroxy-2-[[4-[(2-methoxyethylamino)methyl]triazol-1-yl]methyl]pyran-4-one has a molecular weight of 280.28 g/mol, XLogP of -0.28, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hydroxy-2-[[4-[(2-methoxyethylamino)methyl]triazol-1-yl]methyl]pyran-4-one is sourced from PubChem (CID 66192488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).