3-methoxy-4-[(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)oxy]benzaldehyde

C14H12N4O3 — CID 78802247

IUPAC3-methoxy-4-[(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)oxy]benzaldehyde
SMILESCOc1cc(C=O)ccc1Oc1cc(C)nc2ncnn12
InChIInChI=1S/C14H12N4O3/c1-9-5-13(18-14(17-9)15-8-16-18)21-11-4-3-10(7-19)6-12(11)20-2/h3-8H,1-2H3
InChIKeyXRQUELGUYZUWHM-UHFFFAOYSA-N
MW284.28 g/mol
LogP2.05
Rot. Bonds4

About 3-methoxy-4-[(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)oxy]benzaldehyde

3-methoxy-4-[(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)oxy]benzaldehyde (PubChem CID 78802247) has the molecular formula C14H12N4O3 and a molecular weight of 284.28 g/mol. Its IUPAC name is 3-methoxy-4-[(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)oxy]benzaldehyde.

Molecular Properties

Compound Name3-methoxy-4-[(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)oxy]benzaldehyde
PubChem CID78802247
Molecular FormulaC14H12N4O3
Molecular Weight284.28 g/mol
Exact Mass284.09
IUPAC Name3-methoxy-4-[(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)oxy]benzaldehyde
SMILESCOc1cc(C=O)ccc1Oc1cc(C)nc2ncnn12
InChIInChI=1S/C14H12N4O3/c1-9-5-13(18-14(17-9)15-8-16-18)21-11-4-3-10(7-19)6-12(11)20-2/h3-8H,1-2H3
InChIKeyXRQUELGUYZUWHM-UHFFFAOYSA-N
XLogP2.05
TPSA78.61 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.28
LogP ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-methoxy-4-[(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)oxy]benzaldehyde?
The IUPAC name of 3-methoxy-4-[(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)oxy]benzaldehyde (CID 78802247) is 3-methoxy-4-[(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)oxy]benzaldehyde.
What is the SMILES notation for 3-methoxy-4-[(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)oxy]benzaldehyde?
The canonical SMILES for 3-methoxy-4-[(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)oxy]benzaldehyde is COc1cc(C=O)ccc1Oc1cc(C)nc2ncnn12.
What is the InChIKey of 3-methoxy-4-[(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)oxy]benzaldehyde?
The InChIKey is XRQUELGUYZUWHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N4O3/c1-9-5-13(18-14(17-9)15-8-16-18)21-11-4-3-10(7-19)6-12(11)20-2/h3-8H,1-2H3.
What are the key properties of 3-methoxy-4-[(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)oxy]benzaldehyde?
3-methoxy-4-[(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)oxy]benzaldehyde has a molecular weight of 284.28 g/mol, XLogP of 2.05, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-4-[(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)oxy]benzaldehyde is sourced from PubChem (CID 78802247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).