methyl [4-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]pyridin-1-ium-1-yl]methanesulfonate

C10H9F3N3O3S2+ — CID 154673682

IUPACmethyl [4-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]pyridin-1-ium-1-yl]methanesulfonate
SMILESCOS(=O)(=O)C[n+]1ccc(-c2nc(C(F)(F)F)ns2)cc1
InChIInChI=1S/C10H9F3N3O3S2/c1-19-21(17,18)6-16-4-2-7(3-5-16)8-14-9(15-20-8)10(11,12)13/h2-5H,6H2,1H3/q+1
InChIKeyZKVUBXXYBNNHSB-UHFFFAOYSA-N
MW340.33 g/mol
LogP1.45
Rot. Bonds4

About methyl [4-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]pyridin-1-ium-1-yl]methanesulfonate

methyl [4-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]pyridin-1-ium-1-yl]methanesulfonate (PubChem CID 154673682) has the molecular formula C10H9F3N3O3S2+ and a molecular weight of 340.33 g/mol. Its IUPAC name is methyl [4-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]pyridin-1-ium-1-yl]methanesulfonate.

Molecular Properties

Compound Namemethyl [4-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]pyridin-1-ium-1-yl]methanesulfonate
PubChem CID154673682
Molecular FormulaC10H9F3N3O3S2+
Molecular Weight340.33 g/mol
Exact Mass340.00
IUPAC Namemethyl [4-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]pyridin-1-ium-1-yl]methanesulfonate
SMILESCOS(=O)(=O)C[n+]1ccc(-c2nc(C(F)(F)F)ns2)cc1
InChIInChI=1S/C10H9F3N3O3S2/c1-19-21(17,18)6-16-4-2-7(3-5-16)8-14-9(15-20-8)10(11,12)13/h2-5H,6H2,1H3/q+1
InChIKeyZKVUBXXYBNNHSB-UHFFFAOYSA-N
XLogP1.45
TPSA73.03 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.33
LogP ≤ 51.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl [4-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]pyridin-1-ium-1-yl]methanesulfonate?
The IUPAC name of methyl [4-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]pyridin-1-ium-1-yl]methanesulfonate (CID 154673682) is methyl [4-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]pyridin-1-ium-1-yl]methanesulfonate.
What is the SMILES notation for methyl [4-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]pyridin-1-ium-1-yl]methanesulfonate?
The canonical SMILES for methyl [4-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]pyridin-1-ium-1-yl]methanesulfonate is COS(=O)(=O)C[n+]1ccc(-c2nc(C(F)(F)F)ns2)cc1.
What is the InChIKey of methyl [4-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]pyridin-1-ium-1-yl]methanesulfonate?
The InChIKey is ZKVUBXXYBNNHSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9F3N3O3S2/c1-19-21(17,18)6-16-4-2-7(3-5-16)8-14-9(15-20-8)10(11,12)13/h2-5H,6H2,1H3/q+1.
What are the key properties of methyl [4-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]pyridin-1-ium-1-yl]methanesulfonate?
methyl [4-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]pyridin-1-ium-1-yl]methanesulfonate has a molecular weight of 340.33 g/mol, XLogP of 1.45, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl [4-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]pyridin-1-ium-1-yl]methanesulfonate is sourced from PubChem (CID 154673682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).