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

C9H13F3N4O2S — CID 21440098

IUPAC3-oxido-1-propyl-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]imidazolidin-3-ium-4-ol
SMILESCCCN1CC(O)[N+]([O-])(c2nnc(C(F)(F)F)s2)C1
InChIInChI=1S/C9H13F3N4O2S/c1-2-3-15-4-6(17)16(18,5-15)8-14-13-7(19-8)9(10,11)12/h6,17H,2-5H2,1H3
InChIKeyGLLJKZLNJNDRGJ-UHFFFAOYSA-N
MW298.29 g/mol
LogP1.36
Rot. Bonds3

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

3-oxido-1-propyl-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]imidazolidin-3-ium-4-ol (PubChem CID 21440098) has the molecular formula C9H13F3N4O2S and a molecular weight of 298.29 g/mol. Its IUPAC name is 3-oxido-1-propyl-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]imidazolidin-3-ium-4-ol.

Molecular Properties

Compound Name3-oxido-1-propyl-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]imidazolidin-3-ium-4-ol
PubChem CID21440098
Molecular FormulaC9H13F3N4O2S
Molecular Weight298.29 g/mol
Exact Mass298.07
IUPAC Name3-oxido-1-propyl-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]imidazolidin-3-ium-4-ol
SMILESCCCN1CC(O)[N+]([O-])(c2nnc(C(F)(F)F)s2)C1
InChIInChI=1S/C9H13F3N4O2S/c1-2-3-15-4-6(17)16(18,5-15)8-14-13-7(19-8)9(10,11)12/h6,17H,2-5H2,1H3
InChIKeyGLLJKZLNJNDRGJ-UHFFFAOYSA-N
XLogP1.36
TPSA72.31 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.29
LogP ≤ 51.36
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 3-oxido-1-propyl-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]imidazolidin-3-ium-4-ol?
The IUPAC name of 3-oxido-1-propyl-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]imidazolidin-3-ium-4-ol (CID 21440098) is 3-oxido-1-propyl-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]imidazolidin-3-ium-4-ol.
What is the SMILES notation for 3-oxido-1-propyl-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]imidazolidin-3-ium-4-ol?
The canonical SMILES for 3-oxido-1-propyl-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]imidazolidin-3-ium-4-ol is CCCN1CC(O)[N+]([O-])(c2nnc(C(F)(F)F)s2)C1.
What is the InChIKey of 3-oxido-1-propyl-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]imidazolidin-3-ium-4-ol?
The InChIKey is GLLJKZLNJNDRGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13F3N4O2S/c1-2-3-15-4-6(17)16(18,5-15)8-14-13-7(19-8)9(10,11)12/h6,17H,2-5H2,1H3.
What are the key properties of 3-oxido-1-propyl-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]imidazolidin-3-ium-4-ol?
3-oxido-1-propyl-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]imidazolidin-3-ium-4-ol has a molecular weight of 298.29 g/mol, XLogP of 1.36, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-oxido-1-propyl-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]imidazolidin-3-ium-4-ol is sourced from PubChem (CID 21440098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).