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

C11H9N3O4 — CID 4186658

IUPAC2-(4-methylphenyl)-3,5-dioxo-1,2,4-triazine-6-carboxylic acid
SMILESCc1ccc(-n2nc(C(=O)O)c(=O)[nH]c2=O)cc1
InChIInChI=1S/C11H9N3O4/c1-6-2-4-7(5-3-6)14-11(18)12-9(15)8(13-14)10(16)17/h2-5H,1H3,(H,16,17)(H,12,15,18)
InChIKeyQQACQRNPVVHDRQ-UHFFFAOYSA-N
MW247.21 g/mol
LogP-0.07
Rot. Bonds2

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

2-(4-methylphenyl)-3,5-dioxo-1,2,4-triazine-6-carboxylic acid (PubChem CID 4186658) has the molecular formula C11H9N3O4 and a molecular weight of 247.21 g/mol. Its IUPAC name is 2-(4-methylphenyl)-3,5-dioxo-1,2,4-triazine-6-carboxylic acid.

Molecular Properties

Compound Name2-(4-methylphenyl)-3,5-dioxo-1,2,4-triazine-6-carboxylic acid
PubChem CID4186658
Molecular FormulaC11H9N3O4
Molecular Weight247.21 g/mol
Exact Mass247.06
IUPAC Name2-(4-methylphenyl)-3,5-dioxo-1,2,4-triazine-6-carboxylic acid
SMILESCc1ccc(-n2nc(C(=O)O)c(=O)[nH]c2=O)cc1
InChIInChI=1S/C11H9N3O4/c1-6-2-4-7(5-3-6)14-11(18)12-9(15)8(13-14)10(16)17/h2-5H,1H3,(H,16,17)(H,12,15,18)
InChIKeyQQACQRNPVVHDRQ-UHFFFAOYSA-N
XLogP-0.07
TPSA105.05 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.21
LogP ≤ 5-0.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-(difluoromethoxy)phenyl]-3,5-dioxo-1,2,4-triazine-6-carboxylic acid
CID 134124119
2-(3-bromo-4-chlorophenyl)-3,5-dioxo-1,2,4-triazine-6-carboxylic acid
CID 134123754
2-(3-bromophenyl)-3,5-dioxo-1,2,4-triazine-6-carboxylic acid
CID 75481580
4-methyl-1-(4-methylphenyl)-6-oxopyridazine-3-carboxylic acid
CID 169228604
6-acetyl-2-(3,5-dimethylphenyl)-1,2,4-triazine-3,5-dione
CID 1479359
3,5-dioxo-2-(4-sulfanylphenyl)-1,2,4-triazine-6-carbonyl chloride
CID 141184913
5-(2-hydroxyethyl)-2-(4-methylphenyl)-4H-1,2,4-triazol-3-one
CID 136999531
1-(4-methylphenyl)-4,5,6,7-tetrahydroindazole-3-carboxylic acid
CID 16776357
2-[4-[(4-chlorophenyl)-cyanomethyl]-3,5-dimethylphenyl]-3,5-dioxo-1,2,4-triazine-6-carboxylic acid
CID 21288228
2-(5-acetyl-2-fluorophenyl)-3,5-dioxo-1,2,4-triazine-6-carboxylic acid
CID 171984932
1-(4-methylphenyl)-6-oxopyridazine-3-carboxylic acid
CID 28603373
2-[3,5-dichloro-4-(3-methyl-4-oxophthalazin-1-yl)oxyphenyl]-3,5-dioxo-1,2,4-triazine-6-carboxylic acid
CID 177195959

Frequently Asked Questions

What is the IUPAC name of 2-(4-methylphenyl)-3,5-dioxo-1,2,4-triazine-6-carboxylic acid?
The IUPAC name of 2-(4-methylphenyl)-3,5-dioxo-1,2,4-triazine-6-carboxylic acid (CID 4186658) is 2-(4-methylphenyl)-3,5-dioxo-1,2,4-triazine-6-carboxylic acid.
What is the SMILES notation for 2-(4-methylphenyl)-3,5-dioxo-1,2,4-triazine-6-carboxylic acid?
The canonical SMILES for 2-(4-methylphenyl)-3,5-dioxo-1,2,4-triazine-6-carboxylic acid is Cc1ccc(-n2nc(C(=O)O)c(=O)[nH]c2=O)cc1.
What is the InChIKey of 2-(4-methylphenyl)-3,5-dioxo-1,2,4-triazine-6-carboxylic acid?
The InChIKey is QQACQRNPVVHDRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9N3O4/c1-6-2-4-7(5-3-6)14-11(18)12-9(15)8(13-14)10(16)17/h2-5H,1H3,(H,16,17)(H,12,15,18).
What are the key properties of 2-(4-methylphenyl)-3,5-dioxo-1,2,4-triazine-6-carboxylic acid?
2-(4-methylphenyl)-3,5-dioxo-1,2,4-triazine-6-carboxylic acid has a molecular weight of 247.21 g/mol, XLogP of -0.07, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylphenyl)-3,5-dioxo-1,2,4-triazine-6-carboxylic acid is sourced from PubChem (CID 4186658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).