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

C16H20N6O — CID 112946563

IUPAC4-[3-(2-ethylanilino)-1,2,4-triazin-5-yl]piperazine-1-carbaldehyde
SMILESCCc1ccccc1Nc1nncc(N2CCN(C=O)CC2)n1
InChIInChI=1S/C16H20N6O/c1-2-13-5-3-4-6-14(13)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)
InChIKeyIQIQWGQZGGZZSY-UHFFFAOYSA-N
MW312.38 g/mol
LogP1.46
Rot. Bonds5

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

4-[3-(2-ethylanilino)-1,2,4-triazin-5-yl]piperazine-1-carbaldehyde (PubChem CID 112946563) has the molecular formula C16H20N6O and a molecular weight of 312.38 g/mol. Its IUPAC name is 4-[3-(2-ethylanilino)-1,2,4-triazin-5-yl]piperazine-1-carbaldehyde.

Molecular Properties

Compound Name4-[3-(2-ethylanilino)-1,2,4-triazin-5-yl]piperazine-1-carbaldehyde
PubChem CID112946563
Molecular FormulaC16H20N6O
Molecular Weight312.38 g/mol
Exact Mass312.17
IUPAC Name4-[3-(2-ethylanilino)-1,2,4-triazin-5-yl]piperazine-1-carbaldehyde
SMILESCCc1ccccc1Nc1nncc(N2CCN(C=O)CC2)n1
InChIInChI=1S/C16H20N6O/c1-2-13-5-3-4-6-14(13)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)
InChIKeyIQIQWGQZGGZZSY-UHFFFAOYSA-N
XLogP1.46
TPSA74.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.38
LogP ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-(2-ethylphenyl)-5-(4-phenylpiperazin-1-yl)-1,2,4-triazin-3-amine
CID 112955465
4-[3-(2-ethoxyanilino)-1,2,4-triazin-5-yl]piperazine-1-carbaldehyde
CID 112946592
N-(2-ethylphenyl)-5-(4-pyrimidin-2-ylpiperazin-1-yl)-1,2,4-triazin-3-amine
CID 112958044
ethyl 4-[3-(2-ethylanilino)-1,2,4-triazin-5-yl]piperazine-1-carboxylate
CID 112957025
4-[6-(2-ethylanilino)-2-methylpyrimidin-4-yl]piperazine-1-carbaldehyde
CID 112871069
4-[3-(2,4,6-trimethylanilino)-1,2,4-triazin-5-yl]piperazine-1-carbaldehyde
CID 112946569
1-[4-[3-(2-fluoroanilino)-1,2,4-triazin-5-yl]piperazin-1-yl]ethanone
CID 112946921
4-[3-(prop-2-enylamino)-1,2,4-triazin-5-yl]piperazine-1-carbaldehyde
CID 112939694
N-(2-bromophenyl)-5-(4-methylpiperazin-1-yl)-1,2,4-triazin-3-amine
CID 112945916
4-[3-[(4-chlorophenyl)methylamino]-1,2,4-triazin-5-yl]piperazine-1-carbaldehyde
CID 112946493
1-[4-[3-[2-(trifluoromethyl)anilino]-1,2,4-triazin-5-yl]piperazin-1-yl]ethanone
CID 112946947
4-[3-(3-chloro-4-fluoroanilino)-1,2,4-triazin-5-yl]piperazine-1-carbaldehyde
CID 112946583

Frequently Asked Questions

What is the IUPAC name of 4-[3-(2-ethylanilino)-1,2,4-triazin-5-yl]piperazine-1-carbaldehyde?
The IUPAC name of 4-[3-(2-ethylanilino)-1,2,4-triazin-5-yl]piperazine-1-carbaldehyde (CID 112946563) is 4-[3-(2-ethylanilino)-1,2,4-triazin-5-yl]piperazine-1-carbaldehyde.
What is the SMILES notation for 4-[3-(2-ethylanilino)-1,2,4-triazin-5-yl]piperazine-1-carbaldehyde?
The canonical SMILES for 4-[3-(2-ethylanilino)-1,2,4-triazin-5-yl]piperazine-1-carbaldehyde is CCc1ccccc1Nc1nncc(N2CCN(C=O)CC2)n1.
What is the InChIKey of 4-[3-(2-ethylanilino)-1,2,4-triazin-5-yl]piperazine-1-carbaldehyde?
The InChIKey is IQIQWGQZGGZZSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N6O/c1-2-13-5-3-4-6-14(13)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-ethylanilino)-1,2,4-triazin-5-yl]piperazine-1-carbaldehyde?
4-[3-(2-ethylanilino)-1,2,4-triazin-5-yl]piperazine-1-carbaldehyde has a molecular weight of 312.38 g/mol, XLogP of 1.46, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(2-ethylanilino)-1,2,4-triazin-5-yl]piperazine-1-carbaldehyde is sourced from PubChem (CID 112946563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).