ethyl 4-[3-[5-oxo-3-(3-prop-2-enoxyphenyl)-4H-1,2,4-triazin-6-yl]propanoyl]piperazine-1-carboxylate

C22H27N5O5 — CID 135871909

IUPACethyl 4-[3-[5-oxo-3-(3-prop-2-enoxyphenyl)-4H-1,2,4-triazin-6-yl]propanoyl]piperazine-1-carboxylate
SMILESC=CCOc1cccc(-c2nnc(CCC(=O)N3CCN(C(=O)OCC)CC3)c(=O)[nH]2)c1
InChIInChI=1S/C22H27N5O5/c1-3-14-32-17-7-5-6-16(15-17)20-23-21(29)18(24-25-20)8-9-19(28)26-10-12-27(13-11-26)22(30)31-4-2/h3,5-7,15H,1,4,8-14H2,2H3,(H,23,25,29)
InChIKeyNHFZNPWGAGYJHM-UHFFFAOYSA-N
MW441.49 g/mol
LogP1.63
Rot. Bonds8

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

ethyl 4-[3-[5-oxo-3-(3-prop-2-enoxyphenyl)-4H-1,2,4-triazin-6-yl]propanoyl]piperazine-1-carboxylate (PubChem CID 135871909) has the molecular formula C22H27N5O5 and a molecular weight of 441.49 g/mol. Its IUPAC name is ethyl 4-[3-[5-oxo-3-(3-prop-2-enoxyphenyl)-4H-1,2,4-triazin-6-yl]propanoyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[3-[5-oxo-3-(3-prop-2-enoxyphenyl)-4H-1,2,4-triazin-6-yl]propanoyl]piperazine-1-carboxylate
PubChem CID135871909
Molecular FormulaC22H27N5O5
Molecular Weight441.49 g/mol
Exact Mass441.20
IUPAC Nameethyl 4-[3-[5-oxo-3-(3-prop-2-enoxyphenyl)-4H-1,2,4-triazin-6-yl]propanoyl]piperazine-1-carboxylate
SMILESC=CCOc1cccc(-c2nnc(CCC(=O)N3CCN(C(=O)OCC)CC3)c(=O)[nH]2)c1
InChIInChI=1S/C22H27N5O5/c1-3-14-32-17-7-5-6-16(15-17)20-23-21(29)18(24-25-20)8-9-19(28)26-10-12-27(13-11-26)22(30)31-4-2/h3,5-7,15H,1,4,8-14H2,2H3,(H,23,25,29)
InChIKeyNHFZNPWGAGYJHM-UHFFFAOYSA-N
XLogP1.63
TPSA117.72 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.49
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

ethyl (3R)-1-[3-[3-(3-but-3-enoxyphenyl)-5-oxo-4H-1,2,4-triazin-6-yl]propanoyl]piperidine-3-carboxylate
CID 136836931
N-cyclohexyl-3-[5-oxo-3-(3-prop-2-enoxyphenyl)-4H-1,2,4-triazin-6-yl]propanamide
CID 135871905
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-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-3-(3-propoxyphenyl)-4H-1,2,4-triazin-5-one
CID 135868503
ethyl 4-[3-[3-(4-butan-2-yloxy-3-methoxyphenyl)-5-oxo-4H-1,2,4-triazin-6-yl]propanoyl]piperazine-1-carboxylate
CID 135872155
6-[3-(4-benzylpiperidin-1-yl)-3-oxopropyl]-3-[3-(2-ethoxyethoxy)phenyl]-4H-1,2,4-triazin-5-one
CID 135871942
ethyl (3R)-1-[3-[3-[3-(cyclobutylmethoxy)phenyl]-5-oxo-4H-1,2,4-triazin-6-yl]propanoyl]piperidine-3-carboxylate
CID 136836925
6-[3-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-3-oxopropyl]-3-(3-methoxyphenyl)-4H-1,2,4-triazin-5-one
CID 135871904
3-(3-butan-2-yloxyphenyl)-6-[3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-4H-1,2,4-triazin-5-one
CID 135871956
3-[3-(3-ethoxyphenyl)-5-oxo-4H-1,2,4-triazin-6-yl]-N-(3-methylbutyl)propanamide
CID 135871927
3-(4-methoxyphenyl)-6-[3-[4-(3-methoxyphenyl)piperazin-1-yl]-3-oxopropyl]-4H-1,2,4-triazin-5-one
CID 135871697
3-[3-(3-but-3-enoxyphenyl)-5-oxo-4H-1,2,4-triazin-6-yl]-N-cyclopentylpropanamide
CID 135859291

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3-[5-oxo-3-(3-prop-2-enoxyphenyl)-4H-1,2,4-triazin-6-yl]propanoyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[3-[5-oxo-3-(3-prop-2-enoxyphenyl)-4H-1,2,4-triazin-6-yl]propanoyl]piperazine-1-carboxylate (CID 135871909) is ethyl 4-[3-[5-oxo-3-(3-prop-2-enoxyphenyl)-4H-1,2,4-triazin-6-yl]propanoyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[3-[5-oxo-3-(3-prop-2-enoxyphenyl)-4H-1,2,4-triazin-6-yl]propanoyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[3-[5-oxo-3-(3-prop-2-enoxyphenyl)-4H-1,2,4-triazin-6-yl]propanoyl]piperazine-1-carboxylate is C=CCOc1cccc(-c2nnc(CCC(=O)N3CCN(C(=O)OCC)CC3)c(=O)[nH]2)c1.
What is the InChIKey of ethyl 4-[3-[5-oxo-3-(3-prop-2-enoxyphenyl)-4H-1,2,4-triazin-6-yl]propanoyl]piperazine-1-carboxylate?
The InChIKey is NHFZNPWGAGYJHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N5O5/c1-3-14-32-17-7-5-6-16(15-17)20-23-21(29)18(24-25-20)8-9-19(28)26-10-12-27(13-11-26)22(30)31-4-2/h3,5-7,15H,1,4,8-14H2,2H3,(H,23,25,29).
What are the key properties of ethyl 4-[3-[5-oxo-3-(3-prop-2-enoxyphenyl)-4H-1,2,4-triazin-6-yl]propanoyl]piperazine-1-carboxylate?
ethyl 4-[3-[5-oxo-3-(3-prop-2-enoxyphenyl)-4H-1,2,4-triazin-6-yl]propanoyl]piperazine-1-carboxylate has a molecular weight of 441.49 g/mol, XLogP of 1.63, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[3-[5-oxo-3-(3-prop-2-enoxyphenyl)-4H-1,2,4-triazin-6-yl]propanoyl]piperazine-1-carboxylate is sourced from PubChem (CID 135871909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).