sodium;1-[4-(difluoromethyl)-6-methoxy-1,3,5-triazin-2-yl]-3-[2-(trifluoromethyl)phenyl]sulfonylurea;hydride

C13H11F5N5NaO4S — CID 173259349

IUPACsodium;1-[4-(difluoromethyl)-6-methoxy-1,3,5-triazin-2-yl]-3-[2-(trifluoromethyl)phenyl]sulfonylurea;hydride
SMILESCOc1nc(NC(=O)NS(=O)(=O)c2ccccc2C(F)(F)F)nc(C(F)F)n1.[H-].[Na+]
InChIInChI=1S/C13H10F5N5O4S.Na.H/c1-27-12-20-9(8(14)15)19-10(22-12)21-11(24)23-28(25,26)7-5-3-2-4-6(7)13(16,17)18;;/h2-5,8H,1H3,(H2,19,20,21,22,23,24);;/q;+1;-1
InChIKeySKOMJTWTNYJZAY-UHFFFAOYSA-N
MW451.31 g/mol
LogP-0.54
Rot. Bonds5

About sodium;1-[4-(difluoromethyl)-6-methoxy-1,3,5-triazin-2-yl]-3-[2-(trifluoromethyl)phenyl]sulfonylurea;hydride

sodium;1-[4-(difluoromethyl)-6-methoxy-1,3,5-triazin-2-yl]-3-[2-(trifluoromethyl)phenyl]sulfonylurea;hydride (PubChem CID 173259349) has the molecular formula C13H11F5N5NaO4S and a molecular weight of 451.31 g/mol. Its IUPAC name is sodium;1-[4-(difluoromethyl)-6-methoxy-1,3,5-triazin-2-yl]-3-[2-(trifluoromethyl)phenyl]sulfonylurea;hydride.

Molecular Properties

Compound Namesodium;1-[4-(difluoromethyl)-6-methoxy-1,3,5-triazin-2-yl]-3-[2-(trifluoromethyl)phenyl]sulfonylurea;hydride
PubChem CID173259349
Molecular FormulaC13H11F5N5NaO4S
Molecular Weight451.31 g/mol
Exact Mass451.03
IUPAC Namesodium;1-[4-(difluoromethyl)-6-methoxy-1,3,5-triazin-2-yl]-3-[2-(trifluoromethyl)phenyl]sulfonylurea;hydride
SMILESCOc1nc(NC(=O)NS(=O)(=O)c2ccccc2C(F)(F)F)nc(C(F)F)n1.[H-].[Na+]
InChIInChI=1S/C13H10F5N5O4S.Na.H/c1-27-12-20-9(8(14)15)19-10(22-12)21-11(24)23-28(25,26)7-5-3-2-4-6(7)13(16,17)18;;/h2-5,8H,1H3,(H2,19,20,21,22,23,24);;/q;+1;-1
InChIKeySKOMJTWTNYJZAY-UHFFFAOYSA-N
XLogP-0.54
TPSA123.17 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.31
LogP ≤ 5-0.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

1-(4,6-dimethylpyrimidin-2-yl)-3-[2-(trifluoromethyl)phenyl]sulfonylurea
CID 1278810
[[(4,6-dimethoxy-1,3,5-triazin-2-yl)amino]-[[2-(trifluoromethyl)phenyl]sulfonylamino]methylidene]-methoxy-[2-(trifluoromethyl)phenyl]sulfonylazanium
CID 56627919
lithium;hydride;methyl 2-[(4-methoxy-6-methyl-1,3,5-triazin-2-yl)carbamoylsulfamoyl]benzoate
CID 173024581
1-(benzenesulfonyl)-3-(4,6-dimethoxy-1,3,5-triazin-2-yl)urea
CID 14835177
1-(benzenesulfonyl)-3-(4-chloro-6-methoxy-1,3,5-triazin-2-yl)urea
CID 88777457
[2-[(4-methoxy-6-methyl-1,3,5-triazin-2-yl)carbamoylsulfamoyl]phenyl] N,N-dimethylsulfamate
CID 13473132
[[4-(difluoromethyl)-6-methoxy-1,3,5-triazin-2-yl]carbamoylamino] 2-(trifluoromethoxy)benzenesulfinate
CID 20707032
1-[2-(2,2-difluoro-1-hydroxyethyl)phenyl]sulfonyl-3-(4,6-dimethoxypyrimidin-2-yl)urea
CID 18934189
[2-[[4-(difluoromethyl)-6-methoxy-1,3,5-triazin-2-yl]carbamoylamino]oxysulfinylphenyl] methanesulfonate
CID 20707031
1-(2,4-dichlorophenyl)-5-methyl-4H-pyrazole-3,5-dicarboxylic acid;1-[4-methoxy-6-(trifluoromethyl)-1,3,5-triazin-2-yl]-3-[2-(trifluoromethyl)phenyl]sulfonylurea
CID 87379875
CID 88679981
CID 88679981
1-[2-(cyclopropylmethoxy)phenyl]sulfonyl-3-(4,6-dimethoxy-1,3,5-triazin-2-yl)urea
CID 70527394

Frequently Asked Questions

What is the IUPAC name of sodium;1-[4-(difluoromethyl)-6-methoxy-1,3,5-triazin-2-yl]-3-[2-(trifluoromethyl)phenyl]sulfonylurea;hydride?
The IUPAC name of sodium;1-[4-(difluoromethyl)-6-methoxy-1,3,5-triazin-2-yl]-3-[2-(trifluoromethyl)phenyl]sulfonylurea;hydride (CID 173259349) is sodium;1-[4-(difluoromethyl)-6-methoxy-1,3,5-triazin-2-yl]-3-[2-(trifluoromethyl)phenyl]sulfonylurea;hydride.
What is the SMILES notation for sodium;1-[4-(difluoromethyl)-6-methoxy-1,3,5-triazin-2-yl]-3-[2-(trifluoromethyl)phenyl]sulfonylurea;hydride?
The canonical SMILES for sodium;1-[4-(difluoromethyl)-6-methoxy-1,3,5-triazin-2-yl]-3-[2-(trifluoromethyl)phenyl]sulfonylurea;hydride is COc1nc(NC(=O)NS(=O)(=O)c2ccccc2C(F)(F)F)nc(C(F)F)n1.[H-].[Na+].
What is the InChIKey of sodium;1-[4-(difluoromethyl)-6-methoxy-1,3,5-triazin-2-yl]-3-[2-(trifluoromethyl)phenyl]sulfonylurea;hydride?
The InChIKey is SKOMJTWTNYJZAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10F5N5O4S.Na.H/c1-27-12-20-9(8(14)15)19-10(22-12)21-11(24)23-28(25,26)7-5-3-2-4-6(7)13(16,17)18;;/h2-5,8H,1H3,(H2,19,20,21,22,23,24);;/q;+1;-1.
What are the key properties of sodium;1-[4-(difluoromethyl)-6-methoxy-1,3,5-triazin-2-yl]-3-[2-(trifluoromethyl)phenyl]sulfonylurea;hydride?
sodium;1-[4-(difluoromethyl)-6-methoxy-1,3,5-triazin-2-yl]-3-[2-(trifluoromethyl)phenyl]sulfonylurea;hydride has a molecular weight of 451.31 g/mol, XLogP of -0.54, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;1-[4-(difluoromethyl)-6-methoxy-1,3,5-triazin-2-yl]-3-[2-(trifluoromethyl)phenyl]sulfonylurea;hydride is sourced from PubChem (CID 173259349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).