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

C12H10FN3O5 — CID 107677451

IUPAC4-[(2,4-dimethyl-3,5-dioxo-1,2,4-triazin-6-yl)oxy]-2-fluorobenzoic acid
SMILESCn1nc(Oc2ccc(C(=O)O)c(F)c2)c(=O)n(C)c1=O
InChIInChI=1S/C12H10FN3O5/c1-15-10(17)9(14-16(2)12(15)20)21-6-3-4-7(11(18)19)8(13)5-6/h3-5H,1-2H3,(H,18,19)
InChIKeyHTTFNOVPQKYFFM-UHFFFAOYSA-N
MW295.23 g/mol
LogP0.11
Rot. Bonds3

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

4-[(2,4-dimethyl-3,5-dioxo-1,2,4-triazin-6-yl)oxy]-2-fluorobenzoic acid (PubChem CID 107677451) has the molecular formula C12H10FN3O5 and a molecular weight of 295.23 g/mol. Its IUPAC name is 4-[(2,4-dimethyl-3,5-dioxo-1,2,4-triazin-6-yl)oxy]-2-fluorobenzoic acid.

Molecular Properties

Compound Name4-[(2,4-dimethyl-3,5-dioxo-1,2,4-triazin-6-yl)oxy]-2-fluorobenzoic acid
PubChem CID107677451
Molecular FormulaC12H10FN3O5
Molecular Weight295.23 g/mol
Exact Mass295.06
IUPAC Name4-[(2,4-dimethyl-3,5-dioxo-1,2,4-triazin-6-yl)oxy]-2-fluorobenzoic acid
SMILESCn1nc(Oc2ccc(C(=O)O)c(F)c2)c(=O)n(C)c1=O
InChIInChI=1S/C12H10FN3O5/c1-15-10(17)9(14-16(2)12(15)20)21-6-3-4-7(11(18)19)8(13)5-6/h3-5H,1-2H3,(H,18,19)
InChIKeyHTTFNOVPQKYFFM-UHFFFAOYSA-N
XLogP0.11
TPSA103.42 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.23
LogP ≤ 50.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Related Compounds

2-fluoro-4-(1-methyltetrazol-5-yl)oxybenzoic acid
CID 107677422
6-[4-(aminomethyl)phenoxy]-2,4-dimethyl-1,2,4-triazine-3,5-dione
CID 106485601
4-(4-cyano-1,3-dimethylpyrazol-5-yl)oxy-2-fluorobenzoic acid
CID 107677424
2-fluoro-4-(5-methylpyrimidin-2-yl)oxybenzoic acid
CID 107677373
4-(5-chloropyrimidin-4-yl)oxy-2-fluorobenzoic acid
CID 107677397
2-fluoro-4-(3-fluorophenoxy)benzoic acid
CID 177076537
2-fluoro-4-[(5-fluoro-2-pyridinyl)oxy]benzoic acid
CID 107677466
4-[(5-tert-butyl-2-pyridinyl)oxy]-2-fluorobenzoic acid
CID 107875380
2-fluoro-4-pyrimidin-4-yloxybenzoic acid
CID 107677489
4-[(3-chloro-5-nitro-2-pyridinyl)oxy]-2-fluorobenzoic acid
CID 104629656
2-fluoro-4-[(1-methylpyrazol-4-yl)methoxy]benzoic acid
CID 107675415
4-[(3-bromo-5-nitro-2-pyridinyl)oxy]-2-fluorobenzoic acid
CID 104629655

Frequently Asked Questions

What is the IUPAC name of 4-[(2,4-dimethyl-3,5-dioxo-1,2,4-triazin-6-yl)oxy]-2-fluorobenzoic acid?
The IUPAC name of 4-[(2,4-dimethyl-3,5-dioxo-1,2,4-triazin-6-yl)oxy]-2-fluorobenzoic acid (CID 107677451) is 4-[(2,4-dimethyl-3,5-dioxo-1,2,4-triazin-6-yl)oxy]-2-fluorobenzoic acid.
What is the SMILES notation for 4-[(2,4-dimethyl-3,5-dioxo-1,2,4-triazin-6-yl)oxy]-2-fluorobenzoic acid?
The canonical SMILES for 4-[(2,4-dimethyl-3,5-dioxo-1,2,4-triazin-6-yl)oxy]-2-fluorobenzoic acid is Cn1nc(Oc2ccc(C(=O)O)c(F)c2)c(=O)n(C)c1=O.
What is the InChIKey of 4-[(2,4-dimethyl-3,5-dioxo-1,2,4-triazin-6-yl)oxy]-2-fluorobenzoic acid?
The InChIKey is HTTFNOVPQKYFFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10FN3O5/c1-15-10(17)9(14-16(2)12(15)20)21-6-3-4-7(11(18)19)8(13)5-6/h3-5H,1-2H3,(H,18,19).
What are the key properties of 4-[(2,4-dimethyl-3,5-dioxo-1,2,4-triazin-6-yl)oxy]-2-fluorobenzoic acid?
4-[(2,4-dimethyl-3,5-dioxo-1,2,4-triazin-6-yl)oxy]-2-fluorobenzoic acid has a molecular weight of 295.23 g/mol, XLogP of 0.11, 3 rotatable bonds, 1 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)oxy]-2-fluorobenzoic acid is sourced from PubChem (CID 107677451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).