2-[[1-methyl-3-oxido-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]imidazolidin-3-ium-4-yl]amino]ethanol

C9H14F3N5O2S — CID 88824186

IUPAC2-[[1-methyl-3-oxido-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]imidazolidin-3-ium-4-yl]amino]ethanol
SMILESCN1CC(NCCO)[N+]([O-])(c2nnc(C(F)(F)F)s2)C1
InChIInChI=1S/C9H14F3N5O2S/c1-16-4-6(13-2-3-18)17(19,5-16)8-15-14-7(20-8)9(10,11)12/h6,13,18H,2-5H2,1H3
InChIKeyFVNYFTGEIWZBFJ-UHFFFAOYSA-N
MW313.31 g/mol
LogP0.17
Rot. Bonds4

About 2-[[1-methyl-3-oxido-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]imidazolidin-3-ium-4-yl]amino]ethanol

2-[[1-methyl-3-oxido-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]imidazolidin-3-ium-4-yl]amino]ethanol (PubChem CID 88824186) has the molecular formula C9H14F3N5O2S and a molecular weight of 313.31 g/mol. Its IUPAC name is 2-[[1-methyl-3-oxido-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]imidazolidin-3-ium-4-yl]amino]ethanol.

Molecular Properties

Compound Name2-[[1-methyl-3-oxido-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]imidazolidin-3-ium-4-yl]amino]ethanol
PubChem CID88824186
Molecular FormulaC9H14F3N5O2S
Molecular Weight313.31 g/mol
Exact Mass313.08
IUPAC Name2-[[1-methyl-3-oxido-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]imidazolidin-3-ium-4-yl]amino]ethanol
SMILESCN1CC(NCCO)[N+]([O-])(c2nnc(C(F)(F)F)s2)C1
InChIInChI=1S/C9H14F3N5O2S/c1-16-4-6(13-2-3-18)17(19,5-16)8-15-14-7(20-8)9(10,11)12/h6,13,18H,2-5H2,1H3
InChIKeyFVNYFTGEIWZBFJ-UHFFFAOYSA-N
XLogP0.17
TPSA84.34 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.31
LogP ≤ 50.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[1-methyl-3-oxido-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]imidazolidin-3-ium-4-yl]amino]ethanol?
The IUPAC name of 2-[[1-methyl-3-oxido-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]imidazolidin-3-ium-4-yl]amino]ethanol (CID 88824186) is 2-[[1-methyl-3-oxido-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]imidazolidin-3-ium-4-yl]amino]ethanol.
What is the SMILES notation for 2-[[1-methyl-3-oxido-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]imidazolidin-3-ium-4-yl]amino]ethanol?
The canonical SMILES for 2-[[1-methyl-3-oxido-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]imidazolidin-3-ium-4-yl]amino]ethanol is CN1CC(NCCO)[N+]([O-])(c2nnc(C(F)(F)F)s2)C1.
What is the InChIKey of 2-[[1-methyl-3-oxido-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]imidazolidin-3-ium-4-yl]amino]ethanol?
The InChIKey is FVNYFTGEIWZBFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14F3N5O2S/c1-16-4-6(13-2-3-18)17(19,5-16)8-15-14-7(20-8)9(10,11)12/h6,13,18H,2-5H2,1H3.
What are the key properties of 2-[[1-methyl-3-oxido-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]imidazolidin-3-ium-4-yl]amino]ethanol?
2-[[1-methyl-3-oxido-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]imidazolidin-3-ium-4-yl]amino]ethanol has a molecular weight of 313.31 g/mol, XLogP of 0.17, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-methyl-3-oxido-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]imidazolidin-3-ium-4-yl]amino]ethanol is sourced from PubChem (CID 88824186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).