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

C13H10F3N3O4S — CID 155521033

IUPAC4-[(4,6-dimethoxy-1,3,5-triazin-2-yl)sulfanyl]-2-(trifluoromethyl)benzoic acid
SMILESCOc1nc(OC)nc(Sc2ccc(C(=O)O)c(C(F)(F)F)c2)n1
InChIInChI=1S/C13H10F3N3O4S/c1-22-10-17-11(23-2)19-12(18-10)24-6-3-4-7(9(20)21)8(5-6)13(14,15)16/h3-5H,1-2H3,(H,20,21)
InChIKeyLZIWLSVUTNWHOR-UHFFFAOYSA-N
MW361.30 g/mol
LogP2.76
Rot. Bonds5

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

4-[(4,6-dimethoxy-1,3,5-triazin-2-yl)sulfanyl]-2-(trifluoromethyl)benzoic acid (PubChem CID 155521033) has the molecular formula C13H10F3N3O4S and a molecular weight of 361.30 g/mol. Its IUPAC name is 4-[(4,6-dimethoxy-1,3,5-triazin-2-yl)sulfanyl]-2-(trifluoromethyl)benzoic acid.

Molecular Properties

Compound Name4-[(4,6-dimethoxy-1,3,5-triazin-2-yl)sulfanyl]-2-(trifluoromethyl)benzoic acid
PubChem CID155521033
Molecular FormulaC13H10F3N3O4S
Molecular Weight361.30 g/mol
Exact Mass361.03
IUPAC Name4-[(4,6-dimethoxy-1,3,5-triazin-2-yl)sulfanyl]-2-(trifluoromethyl)benzoic acid
SMILESCOc1nc(OC)nc(Sc2ccc(C(=O)O)c(C(F)(F)F)c2)n1
InChIInChI=1S/C13H10F3N3O4S/c1-22-10-17-11(23-2)19-12(18-10)24-6-3-4-7(9(20)21)8(5-6)13(14,15)16/h3-5H,1-2H3,(H,20,21)
InChIKeyLZIWLSVUTNWHOR-UHFFFAOYSA-N
XLogP2.76
TPSA94.43 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.30
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[(4,6-dimethoxy-1,3,5-triazin-2-yl)sulfanyl]-2-(trifluoromethyl)benzoic acid?
The IUPAC name of 4-[(4,6-dimethoxy-1,3,5-triazin-2-yl)sulfanyl]-2-(trifluoromethyl)benzoic acid (CID 155521033) is 4-[(4,6-dimethoxy-1,3,5-triazin-2-yl)sulfanyl]-2-(trifluoromethyl)benzoic acid.
What is the SMILES notation for 4-[(4,6-dimethoxy-1,3,5-triazin-2-yl)sulfanyl]-2-(trifluoromethyl)benzoic acid?
The canonical SMILES for 4-[(4,6-dimethoxy-1,3,5-triazin-2-yl)sulfanyl]-2-(trifluoromethyl)benzoic acid is COc1nc(OC)nc(Sc2ccc(C(=O)O)c(C(F)(F)F)c2)n1.
What is the InChIKey of 4-[(4,6-dimethoxy-1,3,5-triazin-2-yl)sulfanyl]-2-(trifluoromethyl)benzoic acid?
The InChIKey is LZIWLSVUTNWHOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10F3N3O4S/c1-22-10-17-11(23-2)19-12(18-10)24-6-3-4-7(9(20)21)8(5-6)13(14,15)16/h3-5H,1-2H3,(H,20,21).
What are the key properties of 4-[(4,6-dimethoxy-1,3,5-triazin-2-yl)sulfanyl]-2-(trifluoromethyl)benzoic acid?
4-[(4,6-dimethoxy-1,3,5-triazin-2-yl)sulfanyl]-2-(trifluoromethyl)benzoic acid has a molecular weight of 361.30 g/mol, XLogP of 2.76, 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]-2-(trifluoromethyl)benzoic acid is sourced from PubChem (CID 155521033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).