2-(3-bromo-4-chlorophenyl)-3,5-dioxo-1,2,4-triazine-6-carboxylic acid

C10H5BrClN3O4 — CID 134123754

IUPAC2-(3-bromo-4-chlorophenyl)-3,5-dioxo-1,2,4-triazine-6-carboxylic acid
SMILESO=C(O)c1nn(-c2ccc(Cl)c(Br)c2)c(=O)[nH]c1=O
InChIInChI=1S/C10H5BrClN3O4/c11-5-3-4(1-2-6(5)12)15-10(19)13-8(16)7(14-15)9(17)18/h1-3H,(H,17,18)(H,13,16,19)
InChIKeyHELSXCVXIDUKPI-UHFFFAOYSA-N
MW346.52 g/mol
LogP1.03
Rot. Bonds2

About 2-(3-bromo-4-chlorophenyl)-3,5-dioxo-1,2,4-triazine-6-carboxylic acid

2-(3-bromo-4-chlorophenyl)-3,5-dioxo-1,2,4-triazine-6-carboxylic acid (PubChem CID 134123754) has the molecular formula C10H5BrClN3O4 and a molecular weight of 346.52 g/mol. Its IUPAC name is 2-(3-bromo-4-chlorophenyl)-3,5-dioxo-1,2,4-triazine-6-carboxylic acid.

Molecular Properties

Compound Name2-(3-bromo-4-chlorophenyl)-3,5-dioxo-1,2,4-triazine-6-carboxylic acid
PubChem CID134123754
Molecular FormulaC10H5BrClN3O4
Molecular Weight346.52 g/mol
Exact Mass344.92
IUPAC Name2-(3-bromo-4-chlorophenyl)-3,5-dioxo-1,2,4-triazine-6-carboxylic acid
SMILESO=C(O)c1nn(-c2ccc(Cl)c(Br)c2)c(=O)[nH]c1=O
InChIInChI=1S/C10H5BrClN3O4/c11-5-3-4(1-2-6(5)12)15-10(19)13-8(16)7(14-15)9(17)18/h1-3H,(H,17,18)(H,13,16,19)
InChIKeyHELSXCVXIDUKPI-UHFFFAOYSA-N
XLogP1.03
TPSA105.05 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.52
LogP ≤ 51.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-(3-bromophenyl)-3,5-dioxo-1,2,4-triazine-6-carboxylic acid
CID 75481580
2-(4-methylphenyl)-3,5-dioxo-1,2,4-triazine-6-carboxylic acid
CID 4186658
2-[4-(difluoromethoxy)phenyl]-3,5-dioxo-1,2,4-triazine-6-carboxylic acid
CID 134124119
2-[3,5-dichloro-4-(3-methyl-4-oxophthalazin-1-yl)oxyphenyl]-3,5-dioxo-1,2,4-triazine-6-carboxylic acid
CID 177195959
3,5-dioxo-2-(4-sulfanylphenyl)-1,2,4-triazine-6-carbonyl chloride
CID 141184913
2-[3,5-dichloro-4-[(1-cyclopropyl-6-oxo-3-pyridinyl)oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carboxylic acid
CID 164765815
2-(4-chloro-6-fluoro-2,3-dimethoxyphenyl)-3,5-dioxo-1,2,4-triazine-6-carboxylic acid
CID 134100831
2-[4-[(4-chlorophenyl)-cyanomethyl]-3,5-dimethylphenyl]-3,5-dioxo-1,2,4-triazine-6-carboxylic acid
CID 21288228
2-[3,5-dichloro-4-[(6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carboxylic acid
CID 59834482
2-[4-(4-acetyl-2-ethylphenoxy)-3-chloro-5-methylphenyl]-3,5-dioxo-1,2,4-triazine-6-carboxylic acid
CID 134090666
2-(5-acetyl-2-fluorophenyl)-3,5-dioxo-1,2,4-triazine-6-carboxylic acid
CID 171984932
1-(3-bromo-4-chlorophenyl)-4-chloropyrrole-2-carboxylic acid
CID 114606015

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromo-4-chlorophenyl)-3,5-dioxo-1,2,4-triazine-6-carboxylic acid?
The IUPAC name of 2-(3-bromo-4-chlorophenyl)-3,5-dioxo-1,2,4-triazine-6-carboxylic acid (CID 134123754) is 2-(3-bromo-4-chlorophenyl)-3,5-dioxo-1,2,4-triazine-6-carboxylic acid.
What is the SMILES notation for 2-(3-bromo-4-chlorophenyl)-3,5-dioxo-1,2,4-triazine-6-carboxylic acid?
The canonical SMILES for 2-(3-bromo-4-chlorophenyl)-3,5-dioxo-1,2,4-triazine-6-carboxylic acid is O=C(O)c1nn(-c2ccc(Cl)c(Br)c2)c(=O)[nH]c1=O.
What is the InChIKey of 2-(3-bromo-4-chlorophenyl)-3,5-dioxo-1,2,4-triazine-6-carboxylic acid?
The InChIKey is HELSXCVXIDUKPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H5BrClN3O4/c11-5-3-4(1-2-6(5)12)15-10(19)13-8(16)7(14-15)9(17)18/h1-3H,(H,17,18)(H,13,16,19).
What are the key properties of 2-(3-bromo-4-chlorophenyl)-3,5-dioxo-1,2,4-triazine-6-carboxylic acid?
2-(3-bromo-4-chlorophenyl)-3,5-dioxo-1,2,4-triazine-6-carboxylic acid has a molecular weight of 346.52 g/mol, XLogP of 1.03, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromo-4-chlorophenyl)-3,5-dioxo-1,2,4-triazine-6-carboxylic acid is sourced from PubChem (CID 134123754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).