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

C17H21ClN6O3 — CID 112957047

IUPACethyl 4-[3-(3-chloro-4-methoxyanilino)-1,2,4-triazin-5-yl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(c2cnnc(Nc3ccc(OC)c(Cl)c3)n2)CC1
InChIInChI=1S/C17H21ClN6O3/c1-3-27-17(25)24-8-6-23(7-9-24)15-11-19-22-16(21-15)20-12-4-5-14(26-2)13(18)10-12/h4-5,10-11H,3,6-9H2,1-2H3,(H,20,21,22)
InChIKeyMZCWYWOGPPWCHV-UHFFFAOYSA-N
MW392.85 g/mol
LogP2.56
Rot. Bonds5

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

ethyl 4-[3-(3-chloro-4-methoxyanilino)-1,2,4-triazin-5-yl]piperazine-1-carboxylate (PubChem CID 112957047) has the molecular formula C17H21ClN6O3 and a molecular weight of 392.85 g/mol. Its IUPAC name is ethyl 4-[3-(3-chloro-4-methoxyanilino)-1,2,4-triazin-5-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[3-(3-chloro-4-methoxyanilino)-1,2,4-triazin-5-yl]piperazine-1-carboxylate
PubChem CID112957047
Molecular FormulaC17H21ClN6O3
Molecular Weight392.85 g/mol
Exact Mass392.14
IUPAC Nameethyl 4-[3-(3-chloro-4-methoxyanilino)-1,2,4-triazin-5-yl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(c2cnnc(Nc3ccc(OC)c(Cl)c3)n2)CC1
InChIInChI=1S/C17H21ClN6O3/c1-3-27-17(25)24-8-6-23(7-9-24)15-11-19-22-16(21-15)20-12-4-5-14(26-2)13(18)10-12/h4-5,10-11H,3,6-9H2,1-2H3,(H,20,21,22)
InChIKeyMZCWYWOGPPWCHV-UHFFFAOYSA-N
XLogP2.56
TPSA92.71 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.85
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

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Launch Full Analysis

Related Compounds

4-[3-(3-chloro-4-methoxyanilino)-1,2,4-triazin-5-yl]piperazine-1-carbaldehyde
CID 112946585
N-(3-chloro-4-methoxyphenyl)-5-(4-pyridin-2-ylpiperazin-1-yl)-1,2,4-triazin-3-amine
CID 112957900
ethyl 4-[3-(4-cyanoanilino)-1,2,4-triazin-5-yl]piperazine-1-carboxylate
CID 112957087
ethyl 4-[3-(3-chloro-2-methylanilino)-1,2,4-triazin-5-yl]piperazine-1-carboxylate
CID 112957041
ethyl 4-[4-(3-chloro-4-methoxyanilino)pyrimidin-2-yl]piperazine-1-carboxylate
CID 112898023
N-(3-chloro-4-methoxyphenyl)-5-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-1,2,4-triazin-3-amine
CID 112956522
ethyl 4-[3-(2,4,6-trimethylanilino)-1,2,4-triazin-5-yl]piperazine-1-carboxylate
CID 112957031
ethyl 4-[3-(2-ethylanilino)-1,2,4-triazin-5-yl]piperazine-1-carboxylate
CID 112957025
ethyl 4-[3-(2,3,4-trifluoroanilino)-1,2,4-triazin-5-yl]piperazine-1-carboxylate
CID 112957089
N-(3,4-dimethoxyphenyl)-5-(4-pyrimidin-2-ylpiperazin-1-yl)-1,2,4-triazin-3-amine
CID 112958078
ethyl 4-[3-(butylamino)-1,2,4-triazin-5-yl]piperazine-1-carboxylate
CID 112940126
ethyl 4-[6-methyl-2-(4-propan-2-ylanilino)pyrimidin-4-yl]piperazine-1-carboxylate
CID 112923302

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3-(3-chloro-4-methoxyanilino)-1,2,4-triazin-5-yl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[3-(3-chloro-4-methoxyanilino)-1,2,4-triazin-5-yl]piperazine-1-carboxylate (CID 112957047) is ethyl 4-[3-(3-chloro-4-methoxyanilino)-1,2,4-triazin-5-yl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[3-(3-chloro-4-methoxyanilino)-1,2,4-triazin-5-yl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[3-(3-chloro-4-methoxyanilino)-1,2,4-triazin-5-yl]piperazine-1-carboxylate is CCOC(=O)N1CCN(c2cnnc(Nc3ccc(OC)c(Cl)c3)n2)CC1.
What is the InChIKey of ethyl 4-[3-(3-chloro-4-methoxyanilino)-1,2,4-triazin-5-yl]piperazine-1-carboxylate?
The InChIKey is MZCWYWOGPPWCHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21ClN6O3/c1-3-27-17(25)24-8-6-23(7-9-24)15-11-19-22-16(21-15)20-12-4-5-14(26-2)13(18)10-12/h4-5,10-11H,3,6-9H2,1-2H3,(H,20,21,22).
What are the key properties of ethyl 4-[3-(3-chloro-4-methoxyanilino)-1,2,4-triazin-5-yl]piperazine-1-carboxylate?
ethyl 4-[3-(3-chloro-4-methoxyanilino)-1,2,4-triazin-5-yl]piperazine-1-carboxylate has a molecular weight of 392.85 g/mol, XLogP of 2.56, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[3-(3-chloro-4-methoxyanilino)-1,2,4-triazin-5-yl]piperazine-1-carboxylate is sourced from PubChem (CID 112957047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).