1-(4,6-dimethoxy-1,3,5-triazin-2-yl)-3-[[3-(trifluoromethyl)-2-pyridinyl]sulfonyl]urea

C12H11F3N6O5S — CID 19912189

IUPAC1-(4,6-dimethoxy-1,3,5-triazin-2-yl)-3-[[3-(trifluoromethyl)-2-pyridinyl]sulfonyl]urea
SMILESCOc1nc(NC(=O)NS(=O)(=O)c2ncccc2C(F)(F)F)nc(OC)n1
InChIInChI=1S/C12H11F3N6O5S/c1-25-10-18-8(19-11(20-10)26-2)17-9(22)21-27(23,24)7-6(12(13,14)15)4-3-5-16-7/h3-5H,1-2H3,(H2,17,18,19,20,21,22)
InChIKeyXEWFSHQOURAMER-UHFFFAOYSA-N
MW408.32 g/mol
LogP0.81
Rot. Bonds5

About 1-(4,6-dimethoxy-1,3,5-triazin-2-yl)-3-[[3-(trifluoromethyl)-2-pyridinyl]sulfonyl]urea

1-(4,6-dimethoxy-1,3,5-triazin-2-yl)-3-[[3-(trifluoromethyl)-2-pyridinyl]sulfonyl]urea (PubChem CID 19912189) has the molecular formula C12H11F3N6O5S and a molecular weight of 408.32 g/mol. Its IUPAC name is 1-(4,6-dimethoxy-1,3,5-triazin-2-yl)-3-[[3-(trifluoromethyl)-2-pyridinyl]sulfonyl]urea.

Molecular Properties

Compound Name1-(4,6-dimethoxy-1,3,5-triazin-2-yl)-3-[[3-(trifluoromethyl)-2-pyridinyl]sulfonyl]urea
PubChem CID19912189
Molecular FormulaC12H11F3N6O5S
Molecular Weight408.32 g/mol
Exact Mass408.05
IUPAC Name1-(4,6-dimethoxy-1,3,5-triazin-2-yl)-3-[[3-(trifluoromethyl)-2-pyridinyl]sulfonyl]urea
SMILESCOc1nc(NC(=O)NS(=O)(=O)c2ncccc2C(F)(F)F)nc(OC)n1
InChIInChI=1S/C12H11F3N6O5S/c1-25-10-18-8(19-11(20-10)26-2)17-9(22)21-27(23,24)7-6(12(13,14)15)4-3-5-16-7/h3-5H,1-2H3,(H2,17,18,19,20,21,22)
InChIKeyXEWFSHQOURAMER-UHFFFAOYSA-N
XLogP0.81
TPSA145.29 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.32
LogP ≤ 50.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 1-(4,6-dimethoxy-1,3,5-triazin-2-yl)-3-[[3-(trifluoromethyl)-2-pyridinyl]sulfonyl]urea?
The IUPAC name of 1-(4,6-dimethoxy-1,3,5-triazin-2-yl)-3-[[3-(trifluoromethyl)-2-pyridinyl]sulfonyl]urea (CID 19912189) is 1-(4,6-dimethoxy-1,3,5-triazin-2-yl)-3-[[3-(trifluoromethyl)-2-pyridinyl]sulfonyl]urea.
What is the SMILES notation for 1-(4,6-dimethoxy-1,3,5-triazin-2-yl)-3-[[3-(trifluoromethyl)-2-pyridinyl]sulfonyl]urea?
The canonical SMILES for 1-(4,6-dimethoxy-1,3,5-triazin-2-yl)-3-[[3-(trifluoromethyl)-2-pyridinyl]sulfonyl]urea is COc1nc(NC(=O)NS(=O)(=O)c2ncccc2C(F)(F)F)nc(OC)n1.
What is the InChIKey of 1-(4,6-dimethoxy-1,3,5-triazin-2-yl)-3-[[3-(trifluoromethyl)-2-pyridinyl]sulfonyl]urea?
The InChIKey is XEWFSHQOURAMER-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F3N6O5S/c1-25-10-18-8(19-11(20-10)26-2)17-9(22)21-27(23,24)7-6(12(13,14)15)4-3-5-16-7/h3-5H,1-2H3,(H2,17,18,19,20,21,22).
What are the key properties of 1-(4,6-dimethoxy-1,3,5-triazin-2-yl)-3-[[3-(trifluoromethyl)-2-pyridinyl]sulfonyl]urea?
1-(4,6-dimethoxy-1,3,5-triazin-2-yl)-3-[[3-(trifluoromethyl)-2-pyridinyl]sulfonyl]urea has a molecular weight of 408.32 g/mol, XLogP of 0.81, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4,6-dimethoxy-1,3,5-triazin-2-yl)-3-[[3-(trifluoromethyl)-2-pyridinyl]sulfonyl]urea is sourced from PubChem (CID 19912189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).