4-(3,6-dichloro-1,2,4-triazin-5-yl)-3-ethylpiperazine-2,6-dione

C9H9Cl2N5O2 — CID 81037837

IUPAC4-(3,6-dichloro-1,2,4-triazin-5-yl)-3-ethylpiperazine-2,6-dione
SMILESCCC1C(=O)NC(=O)CN1c1nc(Cl)nnc1Cl
InChIInChI=1S/C9H9Cl2N5O2/c1-2-4-8(18)12-5(17)3-16(4)7-6(10)14-15-9(11)13-7/h4H,2-3H2,1H3,(H,12,17,18)
InChIKeyCXEHFTYXZGSCJL-UHFFFAOYSA-N
MW290.11 g/mol
LogP0.42
Rot. Bonds2

About 4-(3,6-dichloro-1,2,4-triazin-5-yl)-3-ethylpiperazine-2,6-dione

4-(3,6-dichloro-1,2,4-triazin-5-yl)-3-ethylpiperazine-2,6-dione (PubChem CID 81037837) has the molecular formula C9H9Cl2N5O2 and a molecular weight of 290.11 g/mol. Its IUPAC name is 4-(3,6-dichloro-1,2,4-triazin-5-yl)-3-ethylpiperazine-2,6-dione.

Molecular Properties

Compound Name4-(3,6-dichloro-1,2,4-triazin-5-yl)-3-ethylpiperazine-2,6-dione
PubChem CID81037837
Molecular FormulaC9H9Cl2N5O2
Molecular Weight290.11 g/mol
Exact Mass289.01
IUPAC Name4-(3,6-dichloro-1,2,4-triazin-5-yl)-3-ethylpiperazine-2,6-dione
SMILESCCC1C(=O)NC(=O)CN1c1nc(Cl)nnc1Cl
InChIInChI=1S/C9H9Cl2N5O2/c1-2-4-8(18)12-5(17)3-16(4)7-6(10)14-15-9(11)13-7/h4H,2-3H2,1H3,(H,12,17,18)
InChIKeyCXEHFTYXZGSCJL-UHFFFAOYSA-N
XLogP0.42
TPSA88.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.11
LogP ≤ 50.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-(4-chlorophthalazin-1-yl)-3-ethylpiperazine-2,6-dione
CID 66067447
4-(6-chloro-5-methylpyrimidin-4-yl)-3-ethylpiperazine-2,6-dione
CID 66067833
4-(3,5-dichloro-6-hydrazinyl-2-pyridinyl)-3-ethylpiperazine-2,6-dione
CID 102762240
4-[5-chloro-2-(ethylamino)pyrimidin-4-yl]-3-ethylpiperazine-2,6-dione
CID 80851228
4-(4-chloro-6-ethoxy-1,3,5-triazin-2-yl)-3-ethylpiperazine-2,6-dione
CID 66069180
5-amino-6-(2-ethyl-3,5-dioxopiperazin-1-yl)pyridine-2-carboxamide
CID 114406910
4-(4-amino-2,6-dichlorophenyl)-3-ethylpiperazine-2,6-dione
CID 106890549
4-[3-(aminomethyl)pyrazin-2-yl]-3-ethylpiperazine-2,6-dione
CID 66068280
4-(4-bromo-1,3-thiazol-2-yl)-3-ethylpiperazine-2,6-dione
CID 79399309
4-(6-chloro-2-methylsulfanylpyrimidin-4-yl)-3-ethylpiperazine-2,6-dione
CID 80547174
4-(5-bromopyrimidin-4-yl)-3-ethylpiperazine-2,6-dione
CID 66319098
4-[3-(aminomethyl)-2-pyridinyl]-3-ethylpiperazine-2,6-dione
CID 66068862

Frequently Asked Questions

What is the IUPAC name of 4-(3,6-dichloro-1,2,4-triazin-5-yl)-3-ethylpiperazine-2,6-dione?
The IUPAC name of 4-(3,6-dichloro-1,2,4-triazin-5-yl)-3-ethylpiperazine-2,6-dione (CID 81037837) is 4-(3,6-dichloro-1,2,4-triazin-5-yl)-3-ethylpiperazine-2,6-dione.
What is the SMILES notation for 4-(3,6-dichloro-1,2,4-triazin-5-yl)-3-ethylpiperazine-2,6-dione?
The canonical SMILES for 4-(3,6-dichloro-1,2,4-triazin-5-yl)-3-ethylpiperazine-2,6-dione is CCC1C(=O)NC(=O)CN1c1nc(Cl)nnc1Cl.
What is the InChIKey of 4-(3,6-dichloro-1,2,4-triazin-5-yl)-3-ethylpiperazine-2,6-dione?
The InChIKey is CXEHFTYXZGSCJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9Cl2N5O2/c1-2-4-8(18)12-5(17)3-16(4)7-6(10)14-15-9(11)13-7/h4H,2-3H2,1H3,(H,12,17,18).
What are the key properties of 4-(3,6-dichloro-1,2,4-triazin-5-yl)-3-ethylpiperazine-2,6-dione?
4-(3,6-dichloro-1,2,4-triazin-5-yl)-3-ethylpiperazine-2,6-dione has a molecular weight of 290.11 g/mol, XLogP of 0.42, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,6-dichloro-1,2,4-triazin-5-yl)-3-ethylpiperazine-2,6-dione is sourced from PubChem (CID 81037837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).