5-(4-methoxyphenyl)-1,2,4-triazine-3-carbaldehyde

C11H9N3O2 — CID 105468347

IUPAC5-(4-methoxyphenyl)-1,2,4-triazine-3-carbaldehyde
SMILESCOc1ccc(-c2cnnc(C=O)n2)cc1
InChIInChI=1S/C11H9N3O2/c1-16-9-4-2-8(3-5-9)10-6-12-14-11(7-15)13-10/h2-7H,1H3
InChIKeyXCMMTMFBRVAFTJ-UHFFFAOYSA-N
MW215.21 g/mol
LogP1.36
Rot. Bonds3

About 5-(4-methoxyphenyl)-1,2,4-triazine-3-carbaldehyde

5-(4-methoxyphenyl)-1,2,4-triazine-3-carbaldehyde (PubChem CID 105468347) has the molecular formula C11H9N3O2 and a molecular weight of 215.21 g/mol. Its IUPAC name is 5-(4-methoxyphenyl)-1,2,4-triazine-3-carbaldehyde.

Molecular Properties

Compound Name5-(4-methoxyphenyl)-1,2,4-triazine-3-carbaldehyde
PubChem CID105468347
Molecular FormulaC11H9N3O2
Molecular Weight215.21 g/mol
Exact Mass215.07
IUPAC Name5-(4-methoxyphenyl)-1,2,4-triazine-3-carbaldehyde
SMILESCOc1ccc(-c2cnnc(C=O)n2)cc1
InChIInChI=1S/C11H9N3O2/c1-16-9-4-2-8(3-5-9)10-6-12-14-11(7-15)13-10/h2-7H,1H3
InChIKeyXCMMTMFBRVAFTJ-UHFFFAOYSA-N
XLogP1.36
TPSA64.97 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.21
LogP ≤ 51.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-bromo-3-(4-methoxyphenyl)pyridazine
CID 117107154
6-(4-methoxyphenyl)pyridazine-4-carboxylic acid
CID 121205221
6-(4-methoxyphenyl)pyridazine-4-carbonitrile
CID 13434104
2-(4-fluorophenyl)-6-(4-methoxyphenyl)pyridine-4-carbaldehyde
CID 131955075
N-[(Z)-(4-bromophenyl)methylideneamino]-5-(4-methoxyphenyl)-1,2,4-triazin-3-amine
CID 26366885
3,5-bis(4-ethoxyphenyl)-1,2,4-triazine
CID 154146425
3-[4-(5-chloro-2-pyridinyl)piperazin-1-yl]-5-(4-methoxyphenyl)-1,2,4-triazine
CID 25309243
5-(4-methoxyphenyl)-N-[(Z)-(5-methylfuran-2-yl)methylideneamino]-1,2,4-triazin-3-amine
CID 7831965
4-methoxy(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-triene-1-carbaldehyde
CID 46780459
5-(4-methoxyphenyl)thiadiazole-4-carbaldehyde
CID 83910427
4-(4-methoxyphenyl)-5-methylpyridine-3-carbaldehyde
CID 11770188
2,4,6-tris(4-methoxyphenyl)pyrimidine
CID 11784296

Frequently Asked Questions

What is the IUPAC name of 5-(4-methoxyphenyl)-1,2,4-triazine-3-carbaldehyde?
The IUPAC name of 5-(4-methoxyphenyl)-1,2,4-triazine-3-carbaldehyde (CID 105468347) is 5-(4-methoxyphenyl)-1,2,4-triazine-3-carbaldehyde.
What is the SMILES notation for 5-(4-methoxyphenyl)-1,2,4-triazine-3-carbaldehyde?
The canonical SMILES for 5-(4-methoxyphenyl)-1,2,4-triazine-3-carbaldehyde is COc1ccc(-c2cnnc(C=O)n2)cc1.
What is the InChIKey of 5-(4-methoxyphenyl)-1,2,4-triazine-3-carbaldehyde?
The InChIKey is XCMMTMFBRVAFTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9N3O2/c1-16-9-4-2-8(3-5-9)10-6-12-14-11(7-15)13-10/h2-7H,1H3.
What are the key properties of 5-(4-methoxyphenyl)-1,2,4-triazine-3-carbaldehyde?
5-(4-methoxyphenyl)-1,2,4-triazine-3-carbaldehyde has a molecular weight of 215.21 g/mol, XLogP of 1.36, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-methoxyphenyl)-1,2,4-triazine-3-carbaldehyde is sourced from PubChem (CID 105468347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).