ethyl 1-[3-[3-(4-chlorophenyl)-5-oxo-4H-1,2,4-triazin-6-yl]propanoyl]piperidine-3-carboxylate

C20H23ClN4O4 — CID 135872310

IUPACethyl 1-[3-[3-(4-chlorophenyl)-5-oxo-4H-1,2,4-triazin-6-yl]propanoyl]piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(C(=O)CCc2nnc(-c3ccc(Cl)cc3)[nH]c2=O)C1
InChIInChI=1S/C20H23ClN4O4/c1-2-29-20(28)14-4-3-11-25(12-14)17(26)10-9-16-19(27)22-18(24-23-16)13-5-7-15(21)8-6-13/h5-8,14H,2-4,9-12H2,1H3,(H,22,24,27)
InChIKeyHMYGJPOTYPPRFX-UHFFFAOYSA-N
MW418.88 g/mol
LogP2.22
Rot. Bonds6

About ethyl 1-[3-[3-(4-chlorophenyl)-5-oxo-4H-1,2,4-triazin-6-yl]propanoyl]piperidine-3-carboxylate

ethyl 1-[3-[3-(4-chlorophenyl)-5-oxo-4H-1,2,4-triazin-6-yl]propanoyl]piperidine-3-carboxylate (PubChem CID 135872310) has the molecular formula C20H23ClN4O4 and a molecular weight of 418.88 g/mol. Its IUPAC name is ethyl 1-[3-[3-(4-chlorophenyl)-5-oxo-4H-1,2,4-triazin-6-yl]propanoyl]piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-[3-[3-(4-chlorophenyl)-5-oxo-4H-1,2,4-triazin-6-yl]propanoyl]piperidine-3-carboxylate
PubChem CID135872310
Molecular FormulaC20H23ClN4O4
Molecular Weight418.88 g/mol
Exact Mass418.14
IUPAC Nameethyl 1-[3-[3-(4-chlorophenyl)-5-oxo-4H-1,2,4-triazin-6-yl]propanoyl]piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(C(=O)CCc2nnc(-c3ccc(Cl)cc3)[nH]c2=O)C1
InChIInChI=1S/C20H23ClN4O4/c1-2-29-20(28)14-4-3-11-25(12-14)17(26)10-9-16-19(27)22-18(24-23-16)13-5-7-15(21)8-6-13/h5-8,14H,2-4,9-12H2,1H3,(H,22,24,27)
InChIKeyHMYGJPOTYPPRFX-UHFFFAOYSA-N
XLogP2.22
TPSA105.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.88
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl 1-[3-[3-(4-chlorophenyl)-5-oxo-4H-1,2,4-triazin-6-yl]propanoyl]piperidine-3-carboxylate with MolForge

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Related Compounds

ethyl 1-[3-[3-(3-chloro-4-methylphenyl)-5-oxo-4H-1,2,4-triazin-6-yl]propanoyl]piperidine-3-carboxylate
CID 135868803
ethyl (3R)-1-[3-[3-(3-chloro-4-methylphenyl)-5-oxo-4H-1,2,4-triazin-6-yl]propanoyl]piperidine-3-carboxylate
CID 136836977
ethyl (3S)-1-[3-[3-(4-butoxyphenyl)-5-oxo-4H-1,2,4-triazin-6-yl]propanoyl]piperidine-3-carboxylate
CID 136836789
ethyl 1-[3-[3-[4-(2-methoxyethoxy)phenyl]-5-oxo-4H-1,2,4-triazin-6-yl]propanoyl]piperidine-3-carboxylate
CID 135868346
ethyl (3R)-1-[3-[3-[3-(cyclobutylmethoxy)phenyl]-5-oxo-4H-1,2,4-triazin-6-yl]propanoyl]piperidine-3-carboxylate
CID 136836925
ethyl (3R)-1-[3-[3-(3-but-3-enoxyphenyl)-5-oxo-4H-1,2,4-triazin-6-yl]propanoyl]piperidine-3-carboxylate
CID 136836931
3-(3-chloro-4-fluorophenyl)-6-(3-oxo-3-piperidin-1-ylpropyl)-4H-1,2,4-triazin-5-one
CID 156601811
3-[4-(2-ethoxyethoxy)phenyl]-6-(3-oxo-3-piperidin-1-ylpropyl)-4H-1,2,4-triazin-5-one
CID 135859152
ethyl 1-[3-[5-oxo-3-(3-propan-2-yloxyphenyl)-4H-1,2,4-triazin-6-yl]propanoyl]piperidine-4-carboxylate
CID 135871879
6-(3-oxo-3-pyrrolidin-1-ylpropyl)-3-phenyl-4H-1,2,4-triazin-5-one
CID 135872225
ethyl 1-[2-[3-(4-chlorophenyl)-6-oxopyridazin-1-yl]acetyl]piperidine-3-carboxylate
CID 15997395
3-[4-[(3-chlorophenyl)methoxy]phenyl]-6-(3-oxo-3-piperidin-1-ylpropyl)-4H-1,2,4-triazin-5-one
CID 135859074

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[3-[3-(4-chlorophenyl)-5-oxo-4H-1,2,4-triazin-6-yl]propanoyl]piperidine-3-carboxylate?
The IUPAC name of ethyl 1-[3-[3-(4-chlorophenyl)-5-oxo-4H-1,2,4-triazin-6-yl]propanoyl]piperidine-3-carboxylate (CID 135872310) is ethyl 1-[3-[3-(4-chlorophenyl)-5-oxo-4H-1,2,4-triazin-6-yl]propanoyl]piperidine-3-carboxylate.
What is the SMILES notation for ethyl 1-[3-[3-(4-chlorophenyl)-5-oxo-4H-1,2,4-triazin-6-yl]propanoyl]piperidine-3-carboxylate?
The canonical SMILES for ethyl 1-[3-[3-(4-chlorophenyl)-5-oxo-4H-1,2,4-triazin-6-yl]propanoyl]piperidine-3-carboxylate is CCOC(=O)C1CCCN(C(=O)CCc2nnc(-c3ccc(Cl)cc3)[nH]c2=O)C1.
What is the InChIKey of ethyl 1-[3-[3-(4-chlorophenyl)-5-oxo-4H-1,2,4-triazin-6-yl]propanoyl]piperidine-3-carboxylate?
The InChIKey is HMYGJPOTYPPRFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23ClN4O4/c1-2-29-20(28)14-4-3-11-25(12-14)17(26)10-9-16-19(27)22-18(24-23-16)13-5-7-15(21)8-6-13/h5-8,14H,2-4,9-12H2,1H3,(H,22,24,27).
What are the key properties of ethyl 1-[3-[3-(4-chlorophenyl)-5-oxo-4H-1,2,4-triazin-6-yl]propanoyl]piperidine-3-carboxylate?
ethyl 1-[3-[3-(4-chlorophenyl)-5-oxo-4H-1,2,4-triazin-6-yl]propanoyl]piperidine-3-carboxylate has a molecular weight of 418.88 g/mol, XLogP of 2.22, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[3-[3-(4-chlorophenyl)-5-oxo-4H-1,2,4-triazin-6-yl]propanoyl]piperidine-3-carboxylate is sourced from PubChem (CID 135872310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).