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

C18H24N6O2 — CID 112957025

IUPACethyl 4-[3-(2-ethylanilino)-1,2,4-triazin-5-yl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(c2cnnc(Nc3ccccc3CC)n2)CC1
InChIInChI=1S/C18H24N6O2/c1-3-14-7-5-6-8-15(14)20-17-21-16(13-19-22-17)23-9-11-24(12-10-23)18(25)26-4-2/h5-8,13H,3-4,9-12H2,1-2H3,(H,20,21,22)
InChIKeyXOSYEAFBUGXOFA-UHFFFAOYSA-N
MW356.43 g/mol
LogP2.46
Rot. Bonds5

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

ethyl 4-[3-(2-ethylanilino)-1,2,4-triazin-5-yl]piperazine-1-carboxylate (PubChem CID 112957025) has the molecular formula C18H24N6O2 and a molecular weight of 356.43 g/mol. Its IUPAC name is ethyl 4-[3-(2-ethylanilino)-1,2,4-triazin-5-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[3-(2-ethylanilino)-1,2,4-triazin-5-yl]piperazine-1-carboxylate
PubChem CID112957025
Molecular FormulaC18H24N6O2
Molecular Weight356.43 g/mol
Exact Mass356.20
IUPAC Nameethyl 4-[3-(2-ethylanilino)-1,2,4-triazin-5-yl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(c2cnnc(Nc3ccccc3CC)n2)CC1
InChIInChI=1S/C18H24N6O2/c1-3-14-7-5-6-8-15(14)20-17-21-16(13-19-22-17)23-9-11-24(12-10-23)18(25)26-4-2/h5-8,13H,3-4,9-12H2,1-2H3,(H,20,21,22)
InChIKeyXOSYEAFBUGXOFA-UHFFFAOYSA-N
XLogP2.46
TPSA83.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.43
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze ethyl 4-[3-(2-ethylanilino)-1,2,4-triazin-5-yl]piperazine-1-carboxylate with MolForge

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Related Compounds

ethyl 4-[3-(3-chloro-2-methylanilino)-1,2,4-triazin-5-yl]piperazine-1-carboxylate
CID 112957041
ethyl 2-[[5-(4-acetylpiperazin-1-yl)-1,2,4-triazin-3-yl]amino]benzoate
CID 112946991
ethyl 4-[3-(2,3,4-trifluoroanilino)-1,2,4-triazin-5-yl]piperazine-1-carboxylate
CID 112957089
N-(2-ethylphenyl)-5-(4-phenylpiperazin-1-yl)-1,2,4-triazin-3-amine
CID 112955465
4-[3-(2-ethylanilino)-1,2,4-triazin-5-yl]piperazine-1-carbaldehyde
CID 112946563
N-(2-ethylphenyl)-5-(4-pyrimidin-2-ylpiperazin-1-yl)-1,2,4-triazin-3-amine
CID 112958044
ethyl 4-[3-(2,4,6-trimethylanilino)-1,2,4-triazin-5-yl]piperazine-1-carboxylate
CID 112957031
1-[4-[3-(2-fluoroanilino)-1,2,4-triazin-5-yl]piperazin-1-yl]ethanone
CID 112946921
ethyl 4-[3-(4-cyanoanilino)-1,2,4-triazin-5-yl]piperazine-1-carboxylate
CID 112957087
1-[4-[3-[2-(trifluoromethyl)anilino]-1,2,4-triazin-5-yl]piperazin-1-yl]ethanone
CID 112946947
ethyl 4-[3-(butylamino)-1,2,4-triazin-5-yl]piperazine-1-carboxylate
CID 112940126
ethyl 4-[3-(3-chloro-4-methoxyanilino)-1,2,4-triazin-5-yl]piperazine-1-carboxylate
CID 112957047

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3-(2-ethylanilino)-1,2,4-triazin-5-yl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[3-(2-ethylanilino)-1,2,4-triazin-5-yl]piperazine-1-carboxylate (CID 112957025) is ethyl 4-[3-(2-ethylanilino)-1,2,4-triazin-5-yl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[3-(2-ethylanilino)-1,2,4-triazin-5-yl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[3-(2-ethylanilino)-1,2,4-triazin-5-yl]piperazine-1-carboxylate is CCOC(=O)N1CCN(c2cnnc(Nc3ccccc3CC)n2)CC1.
What is the InChIKey of ethyl 4-[3-(2-ethylanilino)-1,2,4-triazin-5-yl]piperazine-1-carboxylate?
The InChIKey is XOSYEAFBUGXOFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N6O2/c1-3-14-7-5-6-8-15(14)20-17-21-16(13-19-22-17)23-9-11-24(12-10-23)18(25)26-4-2/h5-8,13H,3-4,9-12H2,1-2H3,(H,20,21,22).
What are the key properties of ethyl 4-[3-(2-ethylanilino)-1,2,4-triazin-5-yl]piperazine-1-carboxylate?
ethyl 4-[3-(2-ethylanilino)-1,2,4-triazin-5-yl]piperazine-1-carboxylate has a molecular weight of 356.43 g/mol, XLogP of 2.46, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[3-(2-ethylanilino)-1,2,4-triazin-5-yl]piperazine-1-carboxylate is sourced from PubChem (CID 112957025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).