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

C12H10BrN3O4S — CID 155562850

IUPAC3-bromo-4-[(4,6-dimethoxy-1,3,5-triazin-2-yl)sulfanyl]benzoic acid
SMILESCOc1nc(OC)nc(Sc2ccc(C(=O)O)cc2Br)n1
InChIInChI=1S/C12H10BrN3O4S/c1-19-10-14-11(20-2)16-12(15-10)21-8-4-3-6(9(17)18)5-7(8)13/h3-5H,1-2H3,(H,17,18)
InChIKeyAPIWFRJVVCLZBH-UHFFFAOYSA-N
MW372.20 g/mol
LogP2.50
Rot. Bonds5

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

3-bromo-4-[(4,6-dimethoxy-1,3,5-triazin-2-yl)sulfanyl]benzoic acid (PubChem CID 155562850) has the molecular formula C12H10BrN3O4S and a molecular weight of 372.20 g/mol. Its IUPAC name is 3-bromo-4-[(4,6-dimethoxy-1,3,5-triazin-2-yl)sulfanyl]benzoic acid.

Molecular Properties

Compound Name3-bromo-4-[(4,6-dimethoxy-1,3,5-triazin-2-yl)sulfanyl]benzoic acid
PubChem CID155562850
Molecular FormulaC12H10BrN3O4S
Molecular Weight372.20 g/mol
Exact Mass370.96
IUPAC Name3-bromo-4-[(4,6-dimethoxy-1,3,5-triazin-2-yl)sulfanyl]benzoic acid
SMILESCOc1nc(OC)nc(Sc2ccc(C(=O)O)cc2Br)n1
InChIInChI=1S/C12H10BrN3O4S/c1-19-10-14-11(20-2)16-12(15-10)21-8-4-3-6(9(17)18)5-7(8)13/h3-5H,1-2H3,(H,17,18)
InChIKeyAPIWFRJVVCLZBH-UHFFFAOYSA-N
XLogP2.50
TPSA94.43 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.20
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-[(4,6-dimethoxy-1,3,5-triazin-2-yl)sulfanyl]benzoic acid?
The IUPAC name of 3-bromo-4-[(4,6-dimethoxy-1,3,5-triazin-2-yl)sulfanyl]benzoic acid (CID 155562850) is 3-bromo-4-[(4,6-dimethoxy-1,3,5-triazin-2-yl)sulfanyl]benzoic acid.
What is the SMILES notation for 3-bromo-4-[(4,6-dimethoxy-1,3,5-triazin-2-yl)sulfanyl]benzoic acid?
The canonical SMILES for 3-bromo-4-[(4,6-dimethoxy-1,3,5-triazin-2-yl)sulfanyl]benzoic acid is COc1nc(OC)nc(Sc2ccc(C(=O)O)cc2Br)n1.
What is the InChIKey of 3-bromo-4-[(4,6-dimethoxy-1,3,5-triazin-2-yl)sulfanyl]benzoic acid?
The InChIKey is APIWFRJVVCLZBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10BrN3O4S/c1-19-10-14-11(20-2)16-12(15-10)21-8-4-3-6(9(17)18)5-7(8)13/h3-5H,1-2H3,(H,17,18).
What are the key properties of 3-bromo-4-[(4,6-dimethoxy-1,3,5-triazin-2-yl)sulfanyl]benzoic acid?
3-bromo-4-[(4,6-dimethoxy-1,3,5-triazin-2-yl)sulfanyl]benzoic acid has a molecular weight of 372.20 g/mol, XLogP of 2.50, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-[(4,6-dimethoxy-1,3,5-triazin-2-yl)sulfanyl]benzoic acid is sourced from PubChem (CID 155562850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).