4-[5-[benzyl(ethyl)amino]-1,2,4-triazin-3-yl]piperazine-1-carbaldehyde

C17H22N6O — CID 112946672

IUPAC4-[5-[benzyl(ethyl)amino]-1,2,4-triazin-3-yl]piperazine-1-carbaldehyde
SMILESCCN(Cc1ccccc1)c1cnnc(N2CCN(C=O)CC2)n1
InChIInChI=1S/C17H22N6O/c1-2-22(13-15-6-4-3-5-7-15)16-12-18-20-17(19-16)23-10-8-21(14-24)9-11-23/h3-7,12,14H,2,8-11,13H2,1H3
InChIKeyTWKPHSXHZARGFK-UHFFFAOYSA-N
MW326.40 g/mol
LogP1.18
Rot. Bonds6

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

4-[5-[benzyl(ethyl)amino]-1,2,4-triazin-3-yl]piperazine-1-carbaldehyde (PubChem CID 112946672) has the molecular formula C17H22N6O and a molecular weight of 326.40 g/mol. Its IUPAC name is 4-[5-[benzyl(ethyl)amino]-1,2,4-triazin-3-yl]piperazine-1-carbaldehyde.

Molecular Properties

Compound Name4-[5-[benzyl(ethyl)amino]-1,2,4-triazin-3-yl]piperazine-1-carbaldehyde
PubChem CID112946672
Molecular FormulaC17H22N6O
Molecular Weight326.40 g/mol
Exact Mass326.19
IUPAC Name4-[5-[benzyl(ethyl)amino]-1,2,4-triazin-3-yl]piperazine-1-carbaldehyde
SMILESCCN(Cc1ccccc1)c1cnnc(N2CCN(C=O)CC2)n1
InChIInChI=1S/C17H22N6O/c1-2-22(13-15-6-4-3-5-7-15)16-12-18-20-17(19-16)23-10-8-21(14-24)9-11-23/h3-7,12,14H,2,8-11,13H2,1H3
InChIKeyTWKPHSXHZARGFK-UHFFFAOYSA-N
XLogP1.18
TPSA65.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.40
LogP ≤ 51.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-benzyl-N-ethyl-3-[4-(2-fluorophenyl)piperazin-1-yl]-1,2,4-triazin-5-amine
CID 112951576
4-[5-[butyl(methyl)amino]-1,2,4-triazin-3-yl]piperazine-1-carbaldehyde
CID 112946716
N-benzyl-N-methyl-3-(4-phenylpiperazin-1-yl)-1,2,4-triazin-5-amine
CID 112949228
N,N-diethyl-3-(4-pyridin-2-ylpiperazin-1-yl)-1,2,4-triazin-5-amine
CID 112957935
N-benzyl-N-methyl-3-morpholin-4-yl-1,2,4-triazin-5-amine
CID 30298525
N,N-diethyl-3-[4-(2-fluorophenyl)piperazin-1-yl]-1,2,4-triazin-5-amine
CID 112957626
N-benzyl-3-(4-methylpiperazin-1-yl)-N-phenyl-1,2,4-triazin-5-amine
CID 112946090
1-[4-[5-(diethylamino)-1,2,4-triazin-3-yl]piperazin-1-yl]ethanone
CID 112947046
N,N-diethyl-3-[4-(4-fluorophenyl)piperazin-1-yl]-1,2,4-triazin-5-amine
CID 112955669
N-benzyl-N-ethyl-5-(4-ethylpiperazin-1-yl)-1,2,4-triazin-3-amine
CID 112946145
2-(azepan-1-yl)-N-benzyl-N-ethyl-6-methylpyrimidin-4-amine
CID 112918906
N,N-dipropyl-3-(4-pyrimidin-2-ylpiperazin-1-yl)-1,2,4-triazin-5-amine
CID 112958111

Frequently Asked Questions

What is the IUPAC name of 4-[5-[benzyl(ethyl)amino]-1,2,4-triazin-3-yl]piperazine-1-carbaldehyde?
The IUPAC name of 4-[5-[benzyl(ethyl)amino]-1,2,4-triazin-3-yl]piperazine-1-carbaldehyde (CID 112946672) is 4-[5-[benzyl(ethyl)amino]-1,2,4-triazin-3-yl]piperazine-1-carbaldehyde.
What is the SMILES notation for 4-[5-[benzyl(ethyl)amino]-1,2,4-triazin-3-yl]piperazine-1-carbaldehyde?
The canonical SMILES for 4-[5-[benzyl(ethyl)amino]-1,2,4-triazin-3-yl]piperazine-1-carbaldehyde is CCN(Cc1ccccc1)c1cnnc(N2CCN(C=O)CC2)n1.
What is the InChIKey of 4-[5-[benzyl(ethyl)amino]-1,2,4-triazin-3-yl]piperazine-1-carbaldehyde?
The InChIKey is TWKPHSXHZARGFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N6O/c1-2-22(13-15-6-4-3-5-7-15)16-12-18-20-17(19-16)23-10-8-21(14-24)9-11-23/h3-7,12,14H,2,8-11,13H2,1H3.
What are the key properties of 4-[5-[benzyl(ethyl)amino]-1,2,4-triazin-3-yl]piperazine-1-carbaldehyde?
4-[5-[benzyl(ethyl)amino]-1,2,4-triazin-3-yl]piperazine-1-carbaldehyde has a molecular weight of 326.40 g/mol, XLogP of 1.18, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[benzyl(ethyl)amino]-1,2,4-triazin-3-yl]piperazine-1-carbaldehyde is sourced from PubChem (CID 112946672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).