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

C12H10FN3O4S — CID 155511680

IUPAC2-[(4,6-dimethoxy-1,3,5-triazin-2-yl)sulfanyl]-5-fluorobenzoic acid
SMILESCOc1nc(OC)nc(Sc2ccc(F)cc2C(=O)O)n1
InChIInChI=1S/C12H10FN3O4S/c1-19-10-14-11(20-2)16-12(15-10)21-8-4-3-6(13)5-7(8)9(17)18/h3-5H,1-2H3,(H,17,18)
InChIKeyIJGVJZZUDCFRKZ-UHFFFAOYSA-N
MW311.29 g/mol
LogP1.88
Rot. Bonds5

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

2-[(4,6-dimethoxy-1,3,5-triazin-2-yl)sulfanyl]-5-fluorobenzoic acid (PubChem CID 155511680) has the molecular formula C12H10FN3O4S and a molecular weight of 311.29 g/mol. Its IUPAC name is 2-[(4,6-dimethoxy-1,3,5-triazin-2-yl)sulfanyl]-5-fluorobenzoic acid.

Molecular Properties

Compound Name2-[(4,6-dimethoxy-1,3,5-triazin-2-yl)sulfanyl]-5-fluorobenzoic acid
PubChem CID155511680
Molecular FormulaC12H10FN3O4S
Molecular Weight311.29 g/mol
Exact Mass311.04
IUPAC Name2-[(4,6-dimethoxy-1,3,5-triazin-2-yl)sulfanyl]-5-fluorobenzoic acid
SMILESCOc1nc(OC)nc(Sc2ccc(F)cc2C(=O)O)n1
InChIInChI=1S/C12H10FN3O4S/c1-19-10-14-11(20-2)16-12(15-10)21-8-4-3-6(13)5-7(8)9(17)18/h3-5H,1-2H3,(H,17,18)
InChIKeyIJGVJZZUDCFRKZ-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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Frequently Asked Questions

What is the IUPAC name of 2-[(4,6-dimethoxy-1,3,5-triazin-2-yl)sulfanyl]-5-fluorobenzoic acid?
The IUPAC name of 2-[(4,6-dimethoxy-1,3,5-triazin-2-yl)sulfanyl]-5-fluorobenzoic acid (CID 155511680) is 2-[(4,6-dimethoxy-1,3,5-triazin-2-yl)sulfanyl]-5-fluorobenzoic acid.
What is the SMILES notation for 2-[(4,6-dimethoxy-1,3,5-triazin-2-yl)sulfanyl]-5-fluorobenzoic acid?
The canonical SMILES for 2-[(4,6-dimethoxy-1,3,5-triazin-2-yl)sulfanyl]-5-fluorobenzoic acid is COc1nc(OC)nc(Sc2ccc(F)cc2C(=O)O)n1.
What is the InChIKey of 2-[(4,6-dimethoxy-1,3,5-triazin-2-yl)sulfanyl]-5-fluorobenzoic acid?
The InChIKey is IJGVJZZUDCFRKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10FN3O4S/c1-19-10-14-11(20-2)16-12(15-10)21-8-4-3-6(13)5-7(8)9(17)18/h3-5H,1-2H3,(H,17,18).
What are the key properties of 2-[(4,6-dimethoxy-1,3,5-triazin-2-yl)sulfanyl]-5-fluorobenzoic acid?
2-[(4,6-dimethoxy-1,3,5-triazin-2-yl)sulfanyl]-5-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 2-[(4,6-dimethoxy-1,3,5-triazin-2-yl)sulfanyl]-5-fluorobenzoic acid is sourced from PubChem (CID 155511680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).