4-[[1-[(5-hydroxy-4-oxopyran-2-yl)methyl]triazol-4-yl]methoxy]benzaldehyde

C16H13N3O5 — CID 164622006

IUPAC4-[[1-[(5-hydroxy-4-oxopyran-2-yl)methyl]triazol-4-yl]methoxy]benzaldehyde
SMILESO=Cc1ccc(OCc2cn(Cc3cc(=O)c(O)co3)nn2)cc1
InChIInChI=1S/C16H13N3O5/c20-8-11-1-3-13(4-2-11)23-9-12-6-19(18-17-12)7-14-5-15(21)16(22)10-24-14/h1-6,8,10,22H,7,9H2
InChIKeyCJJZNKSNNFVVKR-UHFFFAOYSA-N
MW327.30 g/mol
LogP1.38
Rot. Bonds6

About 4-[[1-[(5-hydroxy-4-oxopyran-2-yl)methyl]triazol-4-yl]methoxy]benzaldehyde

4-[[1-[(5-hydroxy-4-oxopyran-2-yl)methyl]triazol-4-yl]methoxy]benzaldehyde (PubChem CID 164622006) has the molecular formula C16H13N3O5 and a molecular weight of 327.30 g/mol. Its IUPAC name is 4-[[1-[(5-hydroxy-4-oxopyran-2-yl)methyl]triazol-4-yl]methoxy]benzaldehyde.

Molecular Properties

Compound Name4-[[1-[(5-hydroxy-4-oxopyran-2-yl)methyl]triazol-4-yl]methoxy]benzaldehyde
PubChem CID164622006
Molecular FormulaC16H13N3O5
Molecular Weight327.30 g/mol
Exact Mass327.09
IUPAC Name4-[[1-[(5-hydroxy-4-oxopyran-2-yl)methyl]triazol-4-yl]methoxy]benzaldehyde
SMILESO=Cc1ccc(OCc2cn(Cc3cc(=O)c(O)co3)nn2)cc1
InChIInChI=1S/C16H13N3O5/c20-8-11-1-3-13(4-2-11)23-9-12-6-19(18-17-12)7-14-5-15(21)16(22)10-24-14/h1-6,8,10,22H,7,9H2
InChIKeyCJJZNKSNNFVVKR-UHFFFAOYSA-N
XLogP1.38
TPSA107.45 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.30
LogP ≤ 51.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[1-[(5-hydroxy-4-oxopyran-2-yl)methyl]triazol-4-yl]methoxy]benzaldehyde?
The IUPAC name of 4-[[1-[(5-hydroxy-4-oxopyran-2-yl)methyl]triazol-4-yl]methoxy]benzaldehyde (CID 164622006) is 4-[[1-[(5-hydroxy-4-oxopyran-2-yl)methyl]triazol-4-yl]methoxy]benzaldehyde.
What is the SMILES notation for 4-[[1-[(5-hydroxy-4-oxopyran-2-yl)methyl]triazol-4-yl]methoxy]benzaldehyde?
The canonical SMILES for 4-[[1-[(5-hydroxy-4-oxopyran-2-yl)methyl]triazol-4-yl]methoxy]benzaldehyde is O=Cc1ccc(OCc2cn(Cc3cc(=O)c(O)co3)nn2)cc1.
What is the InChIKey of 4-[[1-[(5-hydroxy-4-oxopyran-2-yl)methyl]triazol-4-yl]methoxy]benzaldehyde?
The InChIKey is CJJZNKSNNFVVKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N3O5/c20-8-11-1-3-13(4-2-11)23-9-12-6-19(18-17-12)7-14-5-15(21)16(22)10-24-14/h1-6,8,10,22H,7,9H2.
What are the key properties of 4-[[1-[(5-hydroxy-4-oxopyran-2-yl)methyl]triazol-4-yl]methoxy]benzaldehyde?
4-[[1-[(5-hydroxy-4-oxopyran-2-yl)methyl]triazol-4-yl]methoxy]benzaldehyde has a molecular weight of 327.30 g/mol, XLogP of 1.38, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-[(5-hydroxy-4-oxopyran-2-yl)methyl]triazol-4-yl]methoxy]benzaldehyde is sourced from PubChem (CID 164622006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).