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

C12H10FN3O4S — CID 155533795

IUPAC4-[(4,6-dimethoxy-1,3,5-triazin-2-yl)sulfanyl]-3-fluorobenzoic acid
SMILESCOc1nc(OC)nc(Sc2ccc(C(=O)O)cc2F)n1
InChIInChI=1S/C12H10FN3O4S/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)
InChIKeyZGBDBWLMPOYPEQ-UHFFFAOYSA-N
MW311.29 g/mol
LogP1.88
Rot. Bonds5

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

4-[(4,6-dimethoxy-1,3,5-triazin-2-yl)sulfanyl]-3-fluorobenzoic acid (PubChem CID 155533795) has the molecular formula C12H10FN3O4S and a molecular weight of 311.29 g/mol. Its IUPAC name is 4-[(4,6-dimethoxy-1,3,5-triazin-2-yl)sulfanyl]-3-fluorobenzoic acid.

Molecular Properties

Compound Name4-[(4,6-dimethoxy-1,3,5-triazin-2-yl)sulfanyl]-3-fluorobenzoic acid
PubChem CID155533795
Molecular FormulaC12H10FN3O4S
Molecular Weight311.29 g/mol
Exact Mass311.04
IUPAC Name4-[(4,6-dimethoxy-1,3,5-triazin-2-yl)sulfanyl]-3-fluorobenzoic acid
SMILESCOc1nc(OC)nc(Sc2ccc(C(=O)O)cc2F)n1
InChIInChI=1S/C12H10FN3O4S/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)
InChIKeyZGBDBWLMPOYPEQ-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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[(4,6-dimethoxy-1,3,5-triazin-2-yl)sulfanyl]-3-fluorobenzoic acid?
The IUPAC name of 4-[(4,6-dimethoxy-1,3,5-triazin-2-yl)sulfanyl]-3-fluorobenzoic acid (CID 155533795) is 4-[(4,6-dimethoxy-1,3,5-triazin-2-yl)sulfanyl]-3-fluorobenzoic acid.
What is the SMILES notation for 4-[(4,6-dimethoxy-1,3,5-triazin-2-yl)sulfanyl]-3-fluorobenzoic acid?
The canonical SMILES for 4-[(4,6-dimethoxy-1,3,5-triazin-2-yl)sulfanyl]-3-fluorobenzoic acid is COc1nc(OC)nc(Sc2ccc(C(=O)O)cc2F)n1.
What is the InChIKey of 4-[(4,6-dimethoxy-1,3,5-triazin-2-yl)sulfanyl]-3-fluorobenzoic acid?
The InChIKey is ZGBDBWLMPOYPEQ-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(9(17)18)5-7(8)13/h3-5H,1-2H3,(H,17,18).
What are the key properties of 4-[(4,6-dimethoxy-1,3,5-triazin-2-yl)sulfanyl]-3-fluorobenzoic acid?
4-[(4,6-dimethoxy-1,3,5-triazin-2-yl)sulfanyl]-3-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 4-[(4,6-dimethoxy-1,3,5-triazin-2-yl)sulfanyl]-3-fluorobenzoic acid is sourced from PubChem (CID 155533795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).