4-[(2,4-dimethyl-3,5-dioxo-1,2,4-triazin-6-yl)amino]-3-fluorobenzoic acid

C12H11FN4O4 — CID 63187864

IUPAC4-[(2,4-dimethyl-3,5-dioxo-1,2,4-triazin-6-yl)amino]-3-fluorobenzoic acid
SMILESCn1nc(Nc2ccc(C(=O)O)cc2F)c(=O)n(C)c1=O
InChIInChI=1S/C12H11FN4O4/c1-16-10(18)9(15-17(2)12(16)21)14-8-4-3-6(11(19)20)5-7(8)13/h3-5H,1-2H3,(H,14,15)(H,19,20)
InChIKeyNEDUVMWNPDENDO-UHFFFAOYSA-N
MW294.24 g/mol
LogP0.06
Rot. Bonds3

About 4-[(2,4-dimethyl-3,5-dioxo-1,2,4-triazin-6-yl)amino]-3-fluorobenzoic acid

4-[(2,4-dimethyl-3,5-dioxo-1,2,4-triazin-6-yl)amino]-3-fluorobenzoic acid (PubChem CID 63187864) has the molecular formula C12H11FN4O4 and a molecular weight of 294.24 g/mol. Its IUPAC name is 4-[(2,4-dimethyl-3,5-dioxo-1,2,4-triazin-6-yl)amino]-3-fluorobenzoic acid.

Molecular Properties

Compound Name4-[(2,4-dimethyl-3,5-dioxo-1,2,4-triazin-6-yl)amino]-3-fluorobenzoic acid
PubChem CID63187864
Molecular FormulaC12H11FN4O4
Molecular Weight294.24 g/mol
Exact Mass294.08
IUPAC Name4-[(2,4-dimethyl-3,5-dioxo-1,2,4-triazin-6-yl)amino]-3-fluorobenzoic acid
SMILESCn1nc(Nc2ccc(C(=O)O)cc2F)c(=O)n(C)c1=O
InChIInChI=1S/C12H11FN4O4/c1-16-10(18)9(15-17(2)12(16)21)14-8-4-3-6(11(19)20)5-7(8)13/h3-5H,1-2H3,(H,14,15)(H,19,20)
InChIKeyNEDUVMWNPDENDO-UHFFFAOYSA-N
XLogP0.06
TPSA106.22 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.24
LogP ≤ 50.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 4-[(2,4-dimethyl-3,5-dioxo-1,2,4-triazin-6-yl)amino]-3-fluorobenzoic acid with MolForge

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Related Compounds

3-fluoro-4-[(2-methylpyrazolo[1,5-a]pyrazin-4-yl)amino]benzoic acid
CID 104729532
2-[[(2,4-dimethyl-3,5-dioxo-1,2,4-triazin-6-yl)amino]methyl]pyridine-4-carboxylic acid
CID 114324501
3-fluoro-4-(4-methylanilino)benzoic acid
CID 82294597
4-[(2-ethyl-6-oxo-1H-pyrimidin-4-yl)amino]-3-fluorobenzoic acid
CID 136958898
4-[[2-(dimethylamino)-2-methylpropyl]amino]-3-fluorobenzoic acid
CID 62711868
3-fluoro-4-[(4-methylpiperazin-1-yl)amino]benzoic acid
CID 83025182
4-(ethylamino)-3-fluorobenzoic acid
CID 62711804
3-fluoro-4-[(7-methylthieno[3,2-d]pyrimidin-4-yl)amino]benzoic acid
CID 102685977
3-fluoro-4-(thieno[2,3-d]pyrimidin-4-ylamino)benzoic acid
CID 63187651
4-[(3,5-dimethylbenzoyl)amino]-3-fluorobenzoic acid
CID 63189775
4-(2-chloroanilino)-3-fluorobenzoic acid
CID 82304224
3-fluoro-4-[(1-methyl-6-oxo-4,5-dihydropyridazine-3-carbonyl)amino]benzoic acid
CID 63190053

Frequently Asked Questions

What is the IUPAC name of 4-[(2,4-dimethyl-3,5-dioxo-1,2,4-triazin-6-yl)amino]-3-fluorobenzoic acid?
The IUPAC name of 4-[(2,4-dimethyl-3,5-dioxo-1,2,4-triazin-6-yl)amino]-3-fluorobenzoic acid (CID 63187864) is 4-[(2,4-dimethyl-3,5-dioxo-1,2,4-triazin-6-yl)amino]-3-fluorobenzoic acid.
What is the SMILES notation for 4-[(2,4-dimethyl-3,5-dioxo-1,2,4-triazin-6-yl)amino]-3-fluorobenzoic acid?
The canonical SMILES for 4-[(2,4-dimethyl-3,5-dioxo-1,2,4-triazin-6-yl)amino]-3-fluorobenzoic acid is Cn1nc(Nc2ccc(C(=O)O)cc2F)c(=O)n(C)c1=O.
What is the InChIKey of 4-[(2,4-dimethyl-3,5-dioxo-1,2,4-triazin-6-yl)amino]-3-fluorobenzoic acid?
The InChIKey is NEDUVMWNPDENDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11FN4O4/c1-16-10(18)9(15-17(2)12(16)21)14-8-4-3-6(11(19)20)5-7(8)13/h3-5H,1-2H3,(H,14,15)(H,19,20).
What are the key properties of 4-[(2,4-dimethyl-3,5-dioxo-1,2,4-triazin-6-yl)amino]-3-fluorobenzoic acid?
4-[(2,4-dimethyl-3,5-dioxo-1,2,4-triazin-6-yl)amino]-3-fluorobenzoic acid has a molecular weight of 294.24 g/mol, XLogP of 0.06, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,4-dimethyl-3,5-dioxo-1,2,4-triazin-6-yl)amino]-3-fluorobenzoic acid is sourced from PubChem (CID 63187864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).