2-[2-(2,4-dichlorophenyl)ethyl]-1,2,4-triazinane-3,5,6-trione

C11H9Cl2N3O3 — CID 73295703

IUPAC2-[2-(2,4-dichlorophenyl)ethyl]-1,2,4-triazinane-3,5,6-trione
SMILESO=c1[nH]c(=O)n(CCc2ccc(Cl)cc2Cl)[nH]c1=O
InChIInChI=1S/C11H9Cl2N3O3/c12-7-2-1-6(8(13)5-7)3-4-16-11(19)14-9(17)10(18)15-16/h1-2,5H,3-4H2,(H,15,18)(H,14,17,19)
InChIKeyMSFHPLQJTFGRHD-UHFFFAOYSA-N
MW302.12 g/mol
LogP0.77
Rot. Bonds3

About 2-[2-(2,4-dichlorophenyl)ethyl]-1,2,4-triazinane-3,5,6-trione

2-[2-(2,4-dichlorophenyl)ethyl]-1,2,4-triazinane-3,5,6-trione (PubChem CID 73295703) has the molecular formula C11H9Cl2N3O3 and a molecular weight of 302.12 g/mol. Its IUPAC name is 2-[2-(2,4-dichlorophenyl)ethyl]-1,2,4-triazinane-3,5,6-trione.

Molecular Properties

Compound Name2-[2-(2,4-dichlorophenyl)ethyl]-1,2,4-triazinane-3,5,6-trione
PubChem CID73295703
Molecular FormulaC11H9Cl2N3O3
Molecular Weight302.12 g/mol
Exact Mass301.00
IUPAC Name2-[2-(2,4-dichlorophenyl)ethyl]-1,2,4-triazinane-3,5,6-trione
SMILESO=c1[nH]c(=O)n(CCc2ccc(Cl)cc2Cl)[nH]c1=O
InChIInChI=1S/C11H9Cl2N3O3/c12-7-2-1-6(8(13)5-7)3-4-16-11(19)14-9(17)10(18)15-16/h1-2,5H,3-4H2,(H,15,18)(H,14,17,19)
InChIKeyMSFHPLQJTFGRHD-UHFFFAOYSA-N
XLogP0.77
TPSA87.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.12
LogP ≤ 50.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

6-bromo-2-[2-(2,4-dichlorophenyl)ethyl]-1,2,4-triazine-3,5-dione
CID 90036330
3-[2-(2,4-dichlorophenyl)ethyl]-1H-quinazoline-2,4-dione
CID 90735232
1-[2-(2,4-dichlorophenyl)ethyl]-5-methyl-1,3-diazinane-2,4-dione
CID 79777156
6-amino-1-[2-(2,4-dichlorophenyl)ethyl]-2-sulfanylidenepyrimidin-4-one
CID 46201828
4-(chloromethyl)-1-[2-(2,4-dichlorophenyl)ethyl]pyrrolidin-2-one
CID 168508293
2-(3-phenylpropyl)-1,2,4-triazinane-3,5,6-trione
CID 73295702
2-[(2,4-dichlorophenyl)methyl]-5-methyl-1H-pyrazol-3-one
CID 170923995
1,4-dichloro-2-[2-(2,4-dichlorophenyl)ethyl]benzene
CID 173469759
bis(2-(2,4-dichlorophenyl)ethanamine);hydrochloride
CID 175176503
3-[4-(2,4-dichlorophenyl)butyl]imidazolidine-2,4-dione
CID 99797531
2-[2-(2,4-dichlorophenyl)ethylsulfanyl]acetic acid
CID 28813945
1-[4-[2-(2,4-dichlorophenyl)ethyl]piperazin-1-yl]-2-methylpropan-1-one
CID 113075198

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2,4-dichlorophenyl)ethyl]-1,2,4-triazinane-3,5,6-trione?
The IUPAC name of 2-[2-(2,4-dichlorophenyl)ethyl]-1,2,4-triazinane-3,5,6-trione (CID 73295703) is 2-[2-(2,4-dichlorophenyl)ethyl]-1,2,4-triazinane-3,5,6-trione.
What is the SMILES notation for 2-[2-(2,4-dichlorophenyl)ethyl]-1,2,4-triazinane-3,5,6-trione?
The canonical SMILES for 2-[2-(2,4-dichlorophenyl)ethyl]-1,2,4-triazinane-3,5,6-trione is O=c1[nH]c(=O)n(CCc2ccc(Cl)cc2Cl)[nH]c1=O.
What is the InChIKey of 2-[2-(2,4-dichlorophenyl)ethyl]-1,2,4-triazinane-3,5,6-trione?
The InChIKey is MSFHPLQJTFGRHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9Cl2N3O3/c12-7-2-1-6(8(13)5-7)3-4-16-11(19)14-9(17)10(18)15-16/h1-2,5H,3-4H2,(H,15,18)(H,14,17,19).
What are the key properties of 2-[2-(2,4-dichlorophenyl)ethyl]-1,2,4-triazinane-3,5,6-trione?
2-[2-(2,4-dichlorophenyl)ethyl]-1,2,4-triazinane-3,5,6-trione has a molecular weight of 302.12 g/mol, XLogP of 0.77, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2,4-dichlorophenyl)ethyl]-1,2,4-triazinane-3,5,6-trione is sourced from PubChem (CID 73295703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).