2-[4-(4-acetyl-2-ethylphenoxy)-3-chloro-5-methylphenyl]-3,5-dioxo-1,2,4-triazine-6-carboxylic acid

C21H18ClN3O6 — CID 134090666

IUPAC2-[4-(4-acetyl-2-ethylphenoxy)-3-chloro-5-methylphenyl]-3,5-dioxo-1,2,4-triazine-6-carboxylic acid
SMILESCCc1cc(C(C)=O)ccc1Oc1c(C)cc(-n2nc(C(=O)O)c(=O)[nH]c2=O)cc1Cl
InChIInChI=1S/C21H18ClN3O6/c1-4-12-8-13(11(3)26)5-6-16(12)31-18-10(2)7-14(9-15(18)22)25-21(30)23-19(27)17(24-25)20(28)29/h5-9H,4H2,1-3H3,(H,28,29)(H,23,27,30)
InChIKeyBREKTCLFVMXZJY-UHFFFAOYSA-N
MW443.84 g/mol
LogP3.14
Rot. Bonds6

About 2-[4-(4-acetyl-2-ethylphenoxy)-3-chloro-5-methylphenyl]-3,5-dioxo-1,2,4-triazine-6-carboxylic acid

2-[4-(4-acetyl-2-ethylphenoxy)-3-chloro-5-methylphenyl]-3,5-dioxo-1,2,4-triazine-6-carboxylic acid (PubChem CID 134090666) has the molecular formula C21H18ClN3O6 and a molecular weight of 443.84 g/mol. Its IUPAC name is 2-[4-(4-acetyl-2-ethylphenoxy)-3-chloro-5-methylphenyl]-3,5-dioxo-1,2,4-triazine-6-carboxylic acid.

Molecular Properties

Compound Name2-[4-(4-acetyl-2-ethylphenoxy)-3-chloro-5-methylphenyl]-3,5-dioxo-1,2,4-triazine-6-carboxylic acid
PubChem CID134090666
Molecular FormulaC21H18ClN3O6
Molecular Weight443.84 g/mol
Exact Mass443.09
IUPAC Name2-[4-(4-acetyl-2-ethylphenoxy)-3-chloro-5-methylphenyl]-3,5-dioxo-1,2,4-triazine-6-carboxylic acid
SMILESCCc1cc(C(C)=O)ccc1Oc1c(C)cc(-n2nc(C(=O)O)c(=O)[nH]c2=O)cc1Cl
InChIInChI=1S/C21H18ClN3O6/c1-4-12-8-13(11(3)26)5-6-16(12)31-18-10(2)7-14(9-15(18)22)25-21(30)23-19(27)17(24-25)20(28)29/h5-9H,4H2,1-3H3,(H,28,29)(H,23,27,30)
InChIKeyBREKTCLFVMXZJY-UHFFFAOYSA-N
XLogP3.14
TPSA131.35 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.84
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-[4-(4-acetyl-2-ethylphenoxy)-3-chloro-5-methylphenyl]-3,5-dioxo-1,2,4-triazine-6-carboxylic acid with MolForge

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Related Compounds

2-[3,5-dichloro-4-(3-methyl-4-oxophthalazin-1-yl)oxyphenyl]-3,5-dioxo-1,2,4-triazine-6-carboxylic acid
CID 177195959
2-(5-acetyl-2-fluorophenyl)-3,5-dioxo-1,2,4-triazine-6-carboxylic acid
CID 171984932
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-[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-methylphenyl)-3,5-dioxo-1,2,4-triazine-6-carboxylic acid
CID 4186658
2-(3-bromo-4-chlorophenyl)-3,5-dioxo-1,2,4-triazine-6-carboxylic acid
CID 134123754
2-[4-[(4-chlorophenyl)-cyanomethyl]-3,5-dimethylphenyl]-3,5-dioxo-1,2,4-triazine-6-carboxylic acid
CID 21288228
2-(4-chloro-6-fluoro-2,3-dimethoxyphenyl)-3,5-dioxo-1,2,4-triazine-6-carboxylic acid
CID 134100831
2-[4-(3-bromo-4-methoxyphenoxy)-3,5-dimethylphenyl]-6-(piperidine-1-carbonyl)-1,2,4-triazine-3,5-dione
CID 22339583
2-(3,5-dichloro-4-methoxyphenyl)-6-methyl-1,2,4-triazine-3,5-dione
CID 166847894
2-[3,5-dichloro-4-[(1-oxo-2-pyridin-3-yl-3,4-dihydroisoquinolin-6-yl)oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carboxylic acid
CID 162758009
2-[4-(3-bromo-4-methoxyphenoxy)-3,5-dimethylphenyl]-3,5-dioxo-N-(pyrimidin-2-ylmethyl)-1,2,4-triazine-6-carboxamide
CID 91446610

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-acetyl-2-ethylphenoxy)-3-chloro-5-methylphenyl]-3,5-dioxo-1,2,4-triazine-6-carboxylic acid?
The IUPAC name of 2-[4-(4-acetyl-2-ethylphenoxy)-3-chloro-5-methylphenyl]-3,5-dioxo-1,2,4-triazine-6-carboxylic acid (CID 134090666) is 2-[4-(4-acetyl-2-ethylphenoxy)-3-chloro-5-methylphenyl]-3,5-dioxo-1,2,4-triazine-6-carboxylic acid.
What is the SMILES notation for 2-[4-(4-acetyl-2-ethylphenoxy)-3-chloro-5-methylphenyl]-3,5-dioxo-1,2,4-triazine-6-carboxylic acid?
The canonical SMILES for 2-[4-(4-acetyl-2-ethylphenoxy)-3-chloro-5-methylphenyl]-3,5-dioxo-1,2,4-triazine-6-carboxylic acid is CCc1cc(C(C)=O)ccc1Oc1c(C)cc(-n2nc(C(=O)O)c(=O)[nH]c2=O)cc1Cl.
What is the InChIKey of 2-[4-(4-acetyl-2-ethylphenoxy)-3-chloro-5-methylphenyl]-3,5-dioxo-1,2,4-triazine-6-carboxylic acid?
The InChIKey is BREKTCLFVMXZJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClN3O6/c1-4-12-8-13(11(3)26)5-6-16(12)31-18-10(2)7-14(9-15(18)22)25-21(30)23-19(27)17(24-25)20(28)29/h5-9H,4H2,1-3H3,(H,28,29)(H,23,27,30).
What are the key properties of 2-[4-(4-acetyl-2-ethylphenoxy)-3-chloro-5-methylphenyl]-3,5-dioxo-1,2,4-triazine-6-carboxylic acid?
2-[4-(4-acetyl-2-ethylphenoxy)-3-chloro-5-methylphenyl]-3,5-dioxo-1,2,4-triazine-6-carboxylic acid has a molecular weight of 443.84 g/mol, XLogP of 3.14, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-acetyl-2-ethylphenoxy)-3-chloro-5-methylphenyl]-3,5-dioxo-1,2,4-triazine-6-carboxylic acid is sourced from PubChem (CID 134090666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).