3-[(4,6-dimethoxy-1,3,5-triazin-2-yl)sulfanyl]-4-fluorobenzoic acid

C12H10FN3O4S — CID 80548999

IUPAC3-[(4,6-dimethoxy-1,3,5-triazin-2-yl)sulfanyl]-4-fluorobenzoic acid
SMILESCOc1nc(OC)nc(Sc2cc(C(=O)O)ccc2F)n1
InChIInChI=1S/C12H10FN3O4S/c1-19-10-14-11(20-2)16-12(15-10)21-8-5-6(9(17)18)3-4-7(8)13/h3-5H,1-2H3,(H,17,18)
InChIKeyFKULWSIDZBXVLX-UHFFFAOYSA-N
MW311.29 g/mol
LogP1.88
Rot. Bonds5

About 3-[(4,6-dimethoxy-1,3,5-triazin-2-yl)sulfanyl]-4-fluorobenzoic acid

3-[(4,6-dimethoxy-1,3,5-triazin-2-yl)sulfanyl]-4-fluorobenzoic acid (PubChem CID 80548999) has the molecular formula C12H10FN3O4S and a molecular weight of 311.29 g/mol. Its IUPAC name is 3-[(4,6-dimethoxy-1,3,5-triazin-2-yl)sulfanyl]-4-fluorobenzoic acid.

Molecular Properties

Compound Name3-[(4,6-dimethoxy-1,3,5-triazin-2-yl)sulfanyl]-4-fluorobenzoic acid
PubChem CID80548999
Molecular FormulaC12H10FN3O4S
Molecular Weight311.29 g/mol
Exact Mass311.04
IUPAC Name3-[(4,6-dimethoxy-1,3,5-triazin-2-yl)sulfanyl]-4-fluorobenzoic acid
SMILESCOc1nc(OC)nc(Sc2cc(C(=O)O)ccc2F)n1
InChIInChI=1S/C12H10FN3O4S/c1-19-10-14-11(20-2)16-12(15-10)21-8-5-6(9(17)18)3-4-7(8)13/h3-5H,1-2H3,(H,17,18)
InChIKeyFKULWSIDZBXVLX-UHFFFAOYSA-N
XLogP1.88
TPSA94.43 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.29
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

4-fluoro-3-[(6-methoxy-2-pyridinyl)sulfanyl]benzoic acid
CID 80557067
4-fluoro-3-pyridin-4-ylsulfanylbenzoic acid
CID 80557233
3-[(4-ethyl-1,3-thiazol-2-yl)sulfanyl]-4-fluorobenzoic acid
CID 80557010
4-fluoro-3-pyrazin-2-ylsulfanylbenzoic acid
CID 80557178
4-fluoro-3-(4-methylsulfonylphenyl)sulfanylbenzoic acid
CID 80549528
3-(6-carbamoylpyridazin-3-yl)sulfanyl-4-fluorobenzoic acid
CID 80557126
4-fluoro-3-[(2-methoxy-3-pyridinyl)methylsulfanyl]benzoic acid
CID 80557146
4-fluoro-3-(4-methoxy-4-oxobutyl)sulfanylbenzoic acid
CID 80556984
3-[(4,6-dimethoxy-1,3,5-triazin-2-yl)oxy]benzoic acid
CID 62861962
4-fluoro-3-[1-(4-methoxyphenyl)ethylamino]benzoic acid
CID 43728187
4-[(4,6-dimethoxy-1,3,5-triazin-2-yl)sulfanyl]thiophene-2-carboxylic acid
CID 79140540
4-fluoro-3-(tetrazolo[1,5-a]pyrazin-5-ylsulfanyl)benzoic acid
CID 80557048

Frequently Asked Questions

What is the IUPAC name of 3-[(4,6-dimethoxy-1,3,5-triazin-2-yl)sulfanyl]-4-fluorobenzoic acid?
The IUPAC name of 3-[(4,6-dimethoxy-1,3,5-triazin-2-yl)sulfanyl]-4-fluorobenzoic acid (CID 80548999) is 3-[(4,6-dimethoxy-1,3,5-triazin-2-yl)sulfanyl]-4-fluorobenzoic acid.
What is the SMILES notation for 3-[(4,6-dimethoxy-1,3,5-triazin-2-yl)sulfanyl]-4-fluorobenzoic acid?
The canonical SMILES for 3-[(4,6-dimethoxy-1,3,5-triazin-2-yl)sulfanyl]-4-fluorobenzoic acid is COc1nc(OC)nc(Sc2cc(C(=O)O)ccc2F)n1.
What is the InChIKey of 3-[(4,6-dimethoxy-1,3,5-triazin-2-yl)sulfanyl]-4-fluorobenzoic acid?
The InChIKey is FKULWSIDZBXVLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10FN3O4S/c1-19-10-14-11(20-2)16-12(15-10)21-8-5-6(9(17)18)3-4-7(8)13/h3-5H,1-2H3,(H,17,18).
What are the key properties of 3-[(4,6-dimethoxy-1,3,5-triazin-2-yl)sulfanyl]-4-fluorobenzoic acid?
3-[(4,6-dimethoxy-1,3,5-triazin-2-yl)sulfanyl]-4-fluorobenzoic acid has a molecular weight of 311.29 g/mol, XLogP of 1.88, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4,6-dimethoxy-1,3,5-triazin-2-yl)sulfanyl]-4-fluorobenzoic acid is sourced from PubChem (CID 80548999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).