1-ethyl-3-oxido-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]imidazolidin-3-ium-4-ol

C8H11F3N4O2S — CID 21440067

IUPAC1-ethyl-3-oxido-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]imidazolidin-3-ium-4-ol
SMILESCCN1CC(O)[N+]([O-])(c2nnc(C(F)(F)F)s2)C1
InChIInChI=1S/C8H11F3N4O2S/c1-2-14-3-5(16)15(17,4-14)7-13-12-6(18-7)8(9,10)11/h5,16H,2-4H2,1H3
InChIKeyHDLZOEFNWCYLOO-UHFFFAOYSA-N
MW284.26 g/mol
LogP0.97
Rot. Bonds2

About 1-ethyl-3-oxido-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]imidazolidin-3-ium-4-ol

1-ethyl-3-oxido-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]imidazolidin-3-ium-4-ol (PubChem CID 21440067) has the molecular formula C8H11F3N4O2S and a molecular weight of 284.26 g/mol. Its IUPAC name is 1-ethyl-3-oxido-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]imidazolidin-3-ium-4-ol.

Molecular Properties

Compound Name1-ethyl-3-oxido-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]imidazolidin-3-ium-4-ol
PubChem CID21440067
Molecular FormulaC8H11F3N4O2S
Molecular Weight284.26 g/mol
Exact Mass284.06
IUPAC Name1-ethyl-3-oxido-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]imidazolidin-3-ium-4-ol
SMILESCCN1CC(O)[N+]([O-])(c2nnc(C(F)(F)F)s2)C1
InChIInChI=1S/C8H11F3N4O2S/c1-2-14-3-5(16)15(17,4-14)7-13-12-6(18-7)8(9,10)11/h5,16H,2-4H2,1H3
InChIKeyHDLZOEFNWCYLOO-UHFFFAOYSA-N
XLogP0.97
TPSA72.31 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.26
LogP ≤ 50.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 1-ethyl-3-oxido-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]imidazolidin-3-ium-4-ol?
The IUPAC name of 1-ethyl-3-oxido-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]imidazolidin-3-ium-4-ol (CID 21440067) is 1-ethyl-3-oxido-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]imidazolidin-3-ium-4-ol.
What is the SMILES notation for 1-ethyl-3-oxido-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]imidazolidin-3-ium-4-ol?
The canonical SMILES for 1-ethyl-3-oxido-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]imidazolidin-3-ium-4-ol is CCN1CC(O)[N+]([O-])(c2nnc(C(F)(F)F)s2)C1.
What is the InChIKey of 1-ethyl-3-oxido-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]imidazolidin-3-ium-4-ol?
The InChIKey is HDLZOEFNWCYLOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11F3N4O2S/c1-2-14-3-5(16)15(17,4-14)7-13-12-6(18-7)8(9,10)11/h5,16H,2-4H2,1H3.
What are the key properties of 1-ethyl-3-oxido-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]imidazolidin-3-ium-4-ol?
1-ethyl-3-oxido-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]imidazolidin-3-ium-4-ol has a molecular weight of 284.26 g/mol, XLogP of 0.97, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-oxido-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]imidazolidin-3-ium-4-ol is sourced from PubChem (CID 21440067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).