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

C13H12F3N5O3S — CID 21425761

IUPAC[1-methyl-3-oxido-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]imidazolidin-3-ium-4-yl] pyridine-4-carboxylate
SMILESCN1CC(OC(=O)c2ccncc2)[N+]([O-])(c2nnc(C(F)(F)F)s2)C1
InChIInChI=1S/C13H12F3N5O3S/c1-20-6-9(24-10(22)8-2-4-17-5-3-8)21(23,7-20)12-19-18-11(25-12)13(14,15)16/h2-5,9H,6-7H2,1H3
InChIKeyCUDCLAATMNCDRU-UHFFFAOYSA-N
MW375.33 g/mol
LogP1.84
Rot. Bonds3

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

[1-methyl-3-oxido-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]imidazolidin-3-ium-4-yl] pyridine-4-carboxylate (PubChem CID 21425761) has the molecular formula C13H12F3N5O3S and a molecular weight of 375.33 g/mol. Its IUPAC name is [1-methyl-3-oxido-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]imidazolidin-3-ium-4-yl] pyridine-4-carboxylate.

Molecular Properties

Compound Name[1-methyl-3-oxido-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]imidazolidin-3-ium-4-yl] pyridine-4-carboxylate
PubChem CID21425761
Molecular FormulaC13H12F3N5O3S
Molecular Weight375.33 g/mol
Exact Mass375.06
IUPAC Name[1-methyl-3-oxido-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]imidazolidin-3-ium-4-yl] pyridine-4-carboxylate
SMILESCN1CC(OC(=O)c2ccncc2)[N+]([O-])(c2nnc(C(F)(F)F)s2)C1
InChIInChI=1S/C13H12F3N5O3S/c1-20-6-9(24-10(22)8-2-4-17-5-3-8)21(23,7-20)12-19-18-11(25-12)13(14,15)16/h2-5,9H,6-7H2,1H3
InChIKeyCUDCLAATMNCDRU-UHFFFAOYSA-N
XLogP1.84
TPSA91.27 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.33
LogP ≤ 51.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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-methyl-3-oxido-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]imidazolidin-3-ium-4-yl] pyridine-4-carboxylate?
The IUPAC name of [1-methyl-3-oxido-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]imidazolidin-3-ium-4-yl] pyridine-4-carboxylate (CID 21425761) is [1-methyl-3-oxido-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]imidazolidin-3-ium-4-yl] pyridine-4-carboxylate.
What is the SMILES notation for [1-methyl-3-oxido-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]imidazolidin-3-ium-4-yl] pyridine-4-carboxylate?
The canonical SMILES for [1-methyl-3-oxido-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]imidazolidin-3-ium-4-yl] pyridine-4-carboxylate is CN1CC(OC(=O)c2ccncc2)[N+]([O-])(c2nnc(C(F)(F)F)s2)C1.
What is the InChIKey of [1-methyl-3-oxido-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]imidazolidin-3-ium-4-yl] pyridine-4-carboxylate?
The InChIKey is CUDCLAATMNCDRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F3N5O3S/c1-20-6-9(24-10(22)8-2-4-17-5-3-8)21(23,7-20)12-19-18-11(25-12)13(14,15)16/h2-5,9H,6-7H2,1H3.
What are the key properties of [1-methyl-3-oxido-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]imidazolidin-3-ium-4-yl] pyridine-4-carboxylate?
[1-methyl-3-oxido-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]imidazolidin-3-ium-4-yl] pyridine-4-carboxylate has a molecular weight of 375.33 g/mol, XLogP of 1.84, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1-methyl-3-oxido-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]imidazolidin-3-ium-4-yl] pyridine-4-carboxylate is sourced from PubChem (CID 21425761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).