6-bromo-2-[2-(2,4-dichlorophenyl)ethyl]-1,2,4-triazine-3,5-dione

C11H8BrCl2N3O2 — CID 90036330

IUPAC6-bromo-2-[2-(2,4-dichlorophenyl)ethyl]-1,2,4-triazine-3,5-dione
SMILESO=c1[nH]c(=O)n(CCc2ccc(Cl)cc2Cl)nc1Br
InChIInChI=1S/C11H8BrCl2N3O2/c12-9-10(18)15-11(19)17(16-9)4-3-6-1-2-7(13)5-8(6)14/h1-2,5H,3-4H2,(H,15,18,19)
InChIKeyXPMHHLHROORDLL-UHFFFAOYSA-N
MW365.01 g/mol
LogP2.24
Rot. Bonds3

About 6-bromo-2-[2-(2,4-dichlorophenyl)ethyl]-1,2,4-triazine-3,5-dione

6-bromo-2-[2-(2,4-dichlorophenyl)ethyl]-1,2,4-triazine-3,5-dione (PubChem CID 90036330) has the molecular formula C11H8BrCl2N3O2 and a molecular weight of 365.01 g/mol. Its IUPAC name is 6-bromo-2-[2-(2,4-dichlorophenyl)ethyl]-1,2,4-triazine-3,5-dione.

Molecular Properties

Compound Name6-bromo-2-[2-(2,4-dichlorophenyl)ethyl]-1,2,4-triazine-3,5-dione
PubChem CID90036330
Molecular FormulaC11H8BrCl2N3O2
Molecular Weight365.01 g/mol
Exact Mass362.92
IUPAC Name6-bromo-2-[2-(2,4-dichlorophenyl)ethyl]-1,2,4-triazine-3,5-dione
SMILESO=c1[nH]c(=O)n(CCc2ccc(Cl)cc2Cl)nc1Br
InChIInChI=1S/C11H8BrCl2N3O2/c12-9-10(18)15-11(19)17(16-9)4-3-6-1-2-7(13)5-8(6)14/h1-2,5H,3-4H2,(H,15,18,19)
InChIKeyXPMHHLHROORDLL-UHFFFAOYSA-N
XLogP2.24
TPSA67.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.01
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[2-(2,4-dichlorophenyl)ethyl]-1,2,4-triazinane-3,5,6-trione
CID 73295703
3-[2-(2,4-dichlorophenyl)ethyl]-1H-quinazoline-2,4-dione
CID 90735232
6-amino-1-[2-(2,4-dichlorophenyl)ethyl]-2-sulfanylidenepyrimidin-4-one
CID 46201828
2-[2-(2,4-dichlorophenyl)ethylsulfanyl]acetic acid
CID 28813945
5-(anilinomethyl)-2-[(2,4-dichlorophenyl)methyl]-4H-1,2,4-triazol-3-one
CID 135658314
7-[(2,4-dichlorophenyl)methyl]-8-(3,5-dimethylpyrazol-1-yl)-3-methylpurine-2,6-dione
CID 42476399
1-[2-(2,4-dichlorophenyl)ethyl]-5-methyl-1,3-diazinane-2,4-dione
CID 79777156
N-[[3-[2-(2,4-dichlorophenyl)ethyl]imidazol-4-yl]methyl]propan-2-amine
CID 66146288
5-bromo-1-[(2,5-dichlorophenyl)methyl]pyrimidine-2,4-dione
CID 65321201
N-[[3-[2-(2,4-dichlorophenyl)ethyl]imidazol-4-yl]methyl]cyclopropanamine
CID 66146075
3-acetyl-2-(4-bromophenyl)-1-[2-(2,4-dichlorophenyl)ethyl]-4-hydroxy-2H-pyrrol-5-one
CID 46864614
[5-(2,4-dichlorophenyl)-3-[2-(2,4-dichlorophenyl)ethyl]imidazol-4-yl]methanamine
CID 59340344

Frequently Asked Questions

What is the IUPAC name of 6-bromo-2-[2-(2,4-dichlorophenyl)ethyl]-1,2,4-triazine-3,5-dione?
The IUPAC name of 6-bromo-2-[2-(2,4-dichlorophenyl)ethyl]-1,2,4-triazine-3,5-dione (CID 90036330) is 6-bromo-2-[2-(2,4-dichlorophenyl)ethyl]-1,2,4-triazine-3,5-dione.
What is the SMILES notation for 6-bromo-2-[2-(2,4-dichlorophenyl)ethyl]-1,2,4-triazine-3,5-dione?
The canonical SMILES for 6-bromo-2-[2-(2,4-dichlorophenyl)ethyl]-1,2,4-triazine-3,5-dione is O=c1[nH]c(=O)n(CCc2ccc(Cl)cc2Cl)nc1Br.
What is the InChIKey of 6-bromo-2-[2-(2,4-dichlorophenyl)ethyl]-1,2,4-triazine-3,5-dione?
The InChIKey is XPMHHLHROORDLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8BrCl2N3O2/c12-9-10(18)15-11(19)17(16-9)4-3-6-1-2-7(13)5-8(6)14/h1-2,5H,3-4H2,(H,15,18,19).
What are the key properties of 6-bromo-2-[2-(2,4-dichlorophenyl)ethyl]-1,2,4-triazine-3,5-dione?
6-bromo-2-[2-(2,4-dichlorophenyl)ethyl]-1,2,4-triazine-3,5-dione has a molecular weight of 365.01 g/mol, XLogP of 2.24, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-2-[2-(2,4-dichlorophenyl)ethyl]-1,2,4-triazine-3,5-dione is sourced from PubChem (CID 90036330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).