4-[3-(2-ethoxyanilino)-1,2,4-triazin-5-yl]piperazine-1-carbaldehyde

C16H20N6O2 — CID 112946592

IUPAC4-[3-(2-ethoxyanilino)-1,2,4-triazin-5-yl]piperazine-1-carbaldehyde
SMILESCCOc1ccccc1Nc1nncc(N2CCN(C=O)CC2)n1
InChIInChI=1S/C16H20N6O2/c1-2-24-14-6-4-3-5-13(14)18-16-19-15(11-17-20-16)22-9-7-21(12-23)8-10-22/h3-6,11-12H,2,7-10H2,1H3,(H,18,19,20)
InChIKeyXAVGTYNYYWIAKF-UHFFFAOYSA-N
MW328.38 g/mol
LogP1.29
Rot. Bonds6

About 4-[3-(2-ethoxyanilino)-1,2,4-triazin-5-yl]piperazine-1-carbaldehyde

4-[3-(2-ethoxyanilino)-1,2,4-triazin-5-yl]piperazine-1-carbaldehyde (PubChem CID 112946592) has the molecular formula C16H20N6O2 and a molecular weight of 328.38 g/mol. Its IUPAC name is 4-[3-(2-ethoxyanilino)-1,2,4-triazin-5-yl]piperazine-1-carbaldehyde.

Molecular Properties

Compound Name4-[3-(2-ethoxyanilino)-1,2,4-triazin-5-yl]piperazine-1-carbaldehyde
PubChem CID112946592
Molecular FormulaC16H20N6O2
Molecular Weight328.38 g/mol
Exact Mass328.16
IUPAC Name4-[3-(2-ethoxyanilino)-1,2,4-triazin-5-yl]piperazine-1-carbaldehyde
SMILESCCOc1ccccc1Nc1nncc(N2CCN(C=O)CC2)n1
InChIInChI=1S/C16H20N6O2/c1-2-24-14-6-4-3-5-13(14)18-16-19-15(11-17-20-16)22-9-7-21(12-23)8-10-22/h3-6,11-12H,2,7-10H2,1H3,(H,18,19,20)
InChIKeyXAVGTYNYYWIAKF-UHFFFAOYSA-N
XLogP1.29
TPSA83.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.38
LogP ≤ 51.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-[3-(2-ethylanilino)-1,2,4-triazin-5-yl]piperazine-1-carbaldehyde
CID 112946563
4-[2-(2-ethoxyanilino)-6-methylpyrimidin-4-yl]piperazine-1-carbaldehyde
CID 112914579
4-[6-(2-ethoxyanilino)-2-methylpyrimidin-4-yl]piperazine-1-carbaldehyde
CID 112871098
N-(2-ethylphenyl)-5-(4-pyrimidin-2-ylpiperazin-1-yl)-1,2,4-triazin-3-amine
CID 112958044
N-(2-ethylphenyl)-5-(4-phenylpiperazin-1-yl)-1,2,4-triazin-3-amine
CID 112955465
N-(2-ethoxyphenyl)-4-(4-ethylpiperazin-1-yl)pyrimidin-2-amine
CID 112888309
ethyl 4-[3-(2-ethylanilino)-1,2,4-triazin-5-yl]piperazine-1-carboxylate
CID 112957025
4-[3-(3-chloro-4-methoxyanilino)-1,2,4-triazin-5-yl]piperazine-1-carbaldehyde
CID 112946585
4-(azepan-1-yl)-N-(2-ethoxyphenyl)pyrimidin-2-amine
CID 112901569
4-[3-(2,4,6-trimethylanilino)-1,2,4-triazin-5-yl]piperazine-1-carbaldehyde
CID 112946569
ethyl 4-[2-(2-ethoxyanilino)pyrimidin-4-yl]piperazine-1-carboxylate
CID 112897936
5-(4-methylpiperidin-1-yl)-N-(2-phenoxyphenyl)-1,2,4-triazin-3-amine
CID 112942724

Frequently Asked Questions

What is the IUPAC name of 4-[3-(2-ethoxyanilino)-1,2,4-triazin-5-yl]piperazine-1-carbaldehyde?
The IUPAC name of 4-[3-(2-ethoxyanilino)-1,2,4-triazin-5-yl]piperazine-1-carbaldehyde (CID 112946592) is 4-[3-(2-ethoxyanilino)-1,2,4-triazin-5-yl]piperazine-1-carbaldehyde.
What is the SMILES notation for 4-[3-(2-ethoxyanilino)-1,2,4-triazin-5-yl]piperazine-1-carbaldehyde?
The canonical SMILES for 4-[3-(2-ethoxyanilino)-1,2,4-triazin-5-yl]piperazine-1-carbaldehyde is CCOc1ccccc1Nc1nncc(N2CCN(C=O)CC2)n1.
What is the InChIKey of 4-[3-(2-ethoxyanilino)-1,2,4-triazin-5-yl]piperazine-1-carbaldehyde?
The InChIKey is XAVGTYNYYWIAKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N6O2/c1-2-24-14-6-4-3-5-13(14)18-16-19-15(11-17-20-16)22-9-7-21(12-23)8-10-22/h3-6,11-12H,2,7-10H2,1H3,(H,18,19,20).
What are the key properties of 4-[3-(2-ethoxyanilino)-1,2,4-triazin-5-yl]piperazine-1-carbaldehyde?
4-[3-(2-ethoxyanilino)-1,2,4-triazin-5-yl]piperazine-1-carbaldehyde has a molecular weight of 328.38 g/mol, XLogP of 1.29, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(2-ethoxyanilino)-1,2,4-triazin-5-yl]piperazine-1-carbaldehyde is sourced from PubChem (CID 112946592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).