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

C13H11N3O6S — CID 155561771

IUPAC4-[(4,6-dimethoxy-1,3,5-triazin-2-yl)sulfanyl]benzene-1,3-dicarboxylic acid
SMILESCOc1nc(OC)nc(Sc2ccc(C(=O)O)cc2C(=O)O)n1
InChIInChI=1S/C13H11N3O6S/c1-21-11-14-12(22-2)16-13(15-11)23-8-4-3-6(9(17)18)5-7(8)10(19)20/h3-5H,1-2H3,(H,17,18)(H,19,20)
InChIKeyHBXDUKXVYORPTO-UHFFFAOYSA-N
MW337.31 g/mol
LogP1.44
Rot. Bonds6

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

4-[(4,6-dimethoxy-1,3,5-triazin-2-yl)sulfanyl]benzene-1,3-dicarboxylic acid (PubChem CID 155561771) has the molecular formula C13H11N3O6S and a molecular weight of 337.31 g/mol. Its IUPAC name is 4-[(4,6-dimethoxy-1,3,5-triazin-2-yl)sulfanyl]benzene-1,3-dicarboxylic acid.

Molecular Properties

Compound Name4-[(4,6-dimethoxy-1,3,5-triazin-2-yl)sulfanyl]benzene-1,3-dicarboxylic acid
PubChem CID155561771
Molecular FormulaC13H11N3O6S
Molecular Weight337.31 g/mol
Exact Mass337.04
IUPAC Name4-[(4,6-dimethoxy-1,3,5-triazin-2-yl)sulfanyl]benzene-1,3-dicarboxylic acid
SMILESCOc1nc(OC)nc(Sc2ccc(C(=O)O)cc2C(=O)O)n1
InChIInChI=1S/C13H11N3O6S/c1-21-11-14-12(22-2)16-13(15-11)23-8-4-3-6(9(17)18)5-7(8)10(19)20/h3-5H,1-2H3,(H,17,18)(H,19,20)
InChIKeyHBXDUKXVYORPTO-UHFFFAOYSA-N
XLogP1.44
TPSA131.73 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.31
LogP ≤ 51.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[(4,6-dimethoxy-1,3,5-triazin-2-yl)sulfanyl]benzene-1,3-dicarboxylic acid?
The IUPAC name of 4-[(4,6-dimethoxy-1,3,5-triazin-2-yl)sulfanyl]benzene-1,3-dicarboxylic acid (CID 155561771) is 4-[(4,6-dimethoxy-1,3,5-triazin-2-yl)sulfanyl]benzene-1,3-dicarboxylic acid.
What is the SMILES notation for 4-[(4,6-dimethoxy-1,3,5-triazin-2-yl)sulfanyl]benzene-1,3-dicarboxylic acid?
The canonical SMILES for 4-[(4,6-dimethoxy-1,3,5-triazin-2-yl)sulfanyl]benzene-1,3-dicarboxylic acid is COc1nc(OC)nc(Sc2ccc(C(=O)O)cc2C(=O)O)n1.
What is the InChIKey of 4-[(4,6-dimethoxy-1,3,5-triazin-2-yl)sulfanyl]benzene-1,3-dicarboxylic acid?
The InChIKey is HBXDUKXVYORPTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N3O6S/c1-21-11-14-12(22-2)16-13(15-11)23-8-4-3-6(9(17)18)5-7(8)10(19)20/h3-5H,1-2H3,(H,17,18)(H,19,20).
What are the key properties of 4-[(4,6-dimethoxy-1,3,5-triazin-2-yl)sulfanyl]benzene-1,3-dicarboxylic acid?
4-[(4,6-dimethoxy-1,3,5-triazin-2-yl)sulfanyl]benzene-1,3-dicarboxylic acid has a molecular weight of 337.31 g/mol, XLogP of 1.44, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4,6-dimethoxy-1,3,5-triazin-2-yl)sulfanyl]benzene-1,3-dicarboxylic acid is sourced from PubChem (CID 155561771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).