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

C12H11N3O4S — CID 56683793

IUPAC2-[(4,6-dimethoxy-1,3,5-triazin-2-yl)sulfanyl]benzoic acid
SMILESCOc1nc(OC)nc(Sc2ccccc2C(=O)O)n1
InChIInChI=1S/C12H11N3O4S/c1-18-10-13-11(19-2)15-12(14-10)20-8-6-4-3-5-7(8)9(16)17/h3-6H,1-2H3,(H,16,17)
InChIKeyKZECJZWSORBJKZ-UHFFFAOYSA-N
MW293.30 g/mol
LogP1.74
Rot. Bonds5

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

2-[(4,6-dimethoxy-1,3,5-triazin-2-yl)sulfanyl]benzoic acid (PubChem CID 56683793) has the molecular formula C12H11N3O4S and a molecular weight of 293.30 g/mol. Its IUPAC name is 2-[(4,6-dimethoxy-1,3,5-triazin-2-yl)sulfanyl]benzoic acid.

Molecular Properties

Compound Name2-[(4,6-dimethoxy-1,3,5-triazin-2-yl)sulfanyl]benzoic acid
PubChem CID56683793
Molecular FormulaC12H11N3O4S
Molecular Weight293.30 g/mol
Exact Mass293.05
IUPAC Name2-[(4,6-dimethoxy-1,3,5-triazin-2-yl)sulfanyl]benzoic acid
SMILESCOc1nc(OC)nc(Sc2ccccc2C(=O)O)n1
InChIInChI=1S/C12H11N3O4S/c1-18-10-13-11(19-2)15-12(14-10)20-8-6-4-3-5-7(8)9(16)17/h3-6H,1-2H3,(H,16,17)
InChIKeyKZECJZWSORBJKZ-UHFFFAOYSA-N
XLogP1.74
TPSA94.43 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.30
LogP ≤ 51.74
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]benzoic acid?
The IUPAC name of 2-[(4,6-dimethoxy-1,3,5-triazin-2-yl)sulfanyl]benzoic acid (CID 56683793) is 2-[(4,6-dimethoxy-1,3,5-triazin-2-yl)sulfanyl]benzoic acid.
What is the SMILES notation for 2-[(4,6-dimethoxy-1,3,5-triazin-2-yl)sulfanyl]benzoic acid?
The canonical SMILES for 2-[(4,6-dimethoxy-1,3,5-triazin-2-yl)sulfanyl]benzoic acid is COc1nc(OC)nc(Sc2ccccc2C(=O)O)n1.
What is the InChIKey of 2-[(4,6-dimethoxy-1,3,5-triazin-2-yl)sulfanyl]benzoic acid?
The InChIKey is KZECJZWSORBJKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N3O4S/c1-18-10-13-11(19-2)15-12(14-10)20-8-6-4-3-5-7(8)9(16)17/h3-6H,1-2H3,(H,16,17).
What are the key properties of 2-[(4,6-dimethoxy-1,3,5-triazin-2-yl)sulfanyl]benzoic acid?
2-[(4,6-dimethoxy-1,3,5-triazin-2-yl)sulfanyl]benzoic acid has a molecular weight of 293.30 g/mol, XLogP of 1.74, 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]benzoic acid is sourced from PubChem (CID 56683793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).