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

C17H21ClN6O2 — CID 112957041

IUPACethyl 4-[3-(3-chloro-2-methylanilino)-1,2,4-triazin-5-yl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(c2cnnc(Nc3cccc(Cl)c3C)n2)CC1
InChIInChI=1S/C17H21ClN6O2/c1-3-26-17(25)24-9-7-23(8-10-24)15-11-19-22-16(21-15)20-14-6-4-5-13(18)12(14)2/h4-6,11H,3,7-10H2,1-2H3,(H,20,21,22)
InChIKeyJQIKGVGQPYKZDY-UHFFFAOYSA-N
MW376.85 g/mol
LogP2.86
Rot. Bonds4

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

ethyl 4-[3-(3-chloro-2-methylanilino)-1,2,4-triazin-5-yl]piperazine-1-carboxylate (PubChem CID 112957041) has the molecular formula C17H21ClN6O2 and a molecular weight of 376.85 g/mol. Its IUPAC name is ethyl 4-[3-(3-chloro-2-methylanilino)-1,2,4-triazin-5-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[3-(3-chloro-2-methylanilino)-1,2,4-triazin-5-yl]piperazine-1-carboxylate
PubChem CID112957041
Molecular FormulaC17H21ClN6O2
Molecular Weight376.85 g/mol
Exact Mass376.14
IUPAC Nameethyl 4-[3-(3-chloro-2-methylanilino)-1,2,4-triazin-5-yl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(c2cnnc(Nc3cccc(Cl)c3C)n2)CC1
InChIInChI=1S/C17H21ClN6O2/c1-3-26-17(25)24-9-7-23(8-10-24)15-11-19-22-16(21-15)20-14-6-4-5-13(18)12(14)2/h4-6,11H,3,7-10H2,1-2H3,(H,20,21,22)
InChIKeyJQIKGVGQPYKZDY-UHFFFAOYSA-N
XLogP2.86
TPSA83.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.85
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 4-[3-(2-ethylanilino)-1,2,4-triazin-5-yl]piperazine-1-carboxylate
CID 112957025
N-(3-chloro-2-methylphenyl)-5-pyrrolidin-1-yl-1,2,4-triazin-3-amine
CID 112941152
1-[4-[3-(2,3-dichloroanilino)-1,2,4-triazin-5-yl]piperazin-1-yl]ethanone
CID 112946987
N-(3-chloro-2-methylphenyl)-5-(4-methylpiperidin-1-yl)-1,2,4-triazin-3-amine
CID 112942668
ethyl 4-[3-(2,3,4-trifluoroanilino)-1,2,4-triazin-5-yl]piperazine-1-carboxylate
CID 112957089
1-[4-[3-(2,6-dichloroanilino)-1,2,4-triazin-5-yl]piperazin-1-yl]ethanone
CID 112946986
ethyl 4-[3-(3-chloro-4-methoxyanilino)-1,2,4-triazin-5-yl]piperazine-1-carboxylate
CID 112957047
ethyl 4-[2-(2-chloroanilino)pyrimidin-4-yl]piperazine-1-carboxylate
CID 112897922
ethyl 2-[[5-(4-acetylpiperazin-1-yl)-1,2,4-triazin-3-yl]amino]benzoate
CID 112946991
ethyl 4-[3-(2,4,6-trimethylanilino)-1,2,4-triazin-5-yl]piperazine-1-carboxylate
CID 112957031
ethyl 4-[3-(4-cyanoanilino)-1,2,4-triazin-5-yl]piperazine-1-carboxylate
CID 112957087
ethyl 4-[3-(butylamino)-1,2,4-triazin-5-yl]piperazine-1-carboxylate
CID 112940126

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3-(3-chloro-2-methylanilino)-1,2,4-triazin-5-yl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[3-(3-chloro-2-methylanilino)-1,2,4-triazin-5-yl]piperazine-1-carboxylate (CID 112957041) is ethyl 4-[3-(3-chloro-2-methylanilino)-1,2,4-triazin-5-yl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[3-(3-chloro-2-methylanilino)-1,2,4-triazin-5-yl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[3-(3-chloro-2-methylanilino)-1,2,4-triazin-5-yl]piperazine-1-carboxylate is CCOC(=O)N1CCN(c2cnnc(Nc3cccc(Cl)c3C)n2)CC1.
What is the InChIKey of ethyl 4-[3-(3-chloro-2-methylanilino)-1,2,4-triazin-5-yl]piperazine-1-carboxylate?
The InChIKey is JQIKGVGQPYKZDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21ClN6O2/c1-3-26-17(25)24-9-7-23(8-10-24)15-11-19-22-16(21-15)20-14-6-4-5-13(18)12(14)2/h4-6,11H,3,7-10H2,1-2H3,(H,20,21,22).
What are the key properties of ethyl 4-[3-(3-chloro-2-methylanilino)-1,2,4-triazin-5-yl]piperazine-1-carboxylate?
ethyl 4-[3-(3-chloro-2-methylanilino)-1,2,4-triazin-5-yl]piperazine-1-carboxylate has a molecular weight of 376.85 g/mol, XLogP of 2.86, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[3-(3-chloro-2-methylanilino)-1,2,4-triazin-5-yl]piperazine-1-carboxylate is sourced from PubChem (CID 112957041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).