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

C10H7F3N3O2S+ — CID 154673700

IUPAC2-[4-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]pyridin-1-ium-1-yl]acetic acid
SMILESO=C(O)C[n+]1ccc(-c2nc(C(F)(F)F)ns2)cc1
InChIInChI=1S/C10H6F3N3O2S/c11-10(12,13)9-14-8(19-15-9)6-1-3-16(4-2-6)5-7(17)18/h1-4H,5H2/p+1
InChIKeyQBFHFMKTCVPMOL-UHFFFAOYSA-O
MW290.25 g/mol
LogP1.60
Rot. Bonds3

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

2-[4-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]pyridin-1-ium-1-yl]acetic acid (PubChem CID 154673700) has the molecular formula C10H7F3N3O2S+ and a molecular weight of 290.25 g/mol. Its IUPAC name is 2-[4-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]pyridin-1-ium-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]pyridin-1-ium-1-yl]acetic acid
PubChem CID154673700
Molecular FormulaC10H7F3N3O2S+
Molecular Weight290.25 g/mol
Exact Mass290.02
IUPAC Name2-[4-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]pyridin-1-ium-1-yl]acetic acid
SMILESO=C(O)C[n+]1ccc(-c2nc(C(F)(F)F)ns2)cc1
InChIInChI=1S/C10H6F3N3O2S/c11-10(12,13)9-14-8(19-15-9)6-1-3-16(4-2-6)5-7(17)18/h1-4H,5H2/p+1
InChIKeyQBFHFMKTCVPMOL-UHFFFAOYSA-O
XLogP1.60
TPSA66.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.25
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]pyridin-1-ium-1-yl]acetic acid?
The IUPAC name of 2-[4-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]pyridin-1-ium-1-yl]acetic acid (CID 154673700) is 2-[4-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]pyridin-1-ium-1-yl]acetic acid.
What is the SMILES notation for 2-[4-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]pyridin-1-ium-1-yl]acetic acid?
The canonical SMILES for 2-[4-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]pyridin-1-ium-1-yl]acetic acid is O=C(O)C[n+]1ccc(-c2nc(C(F)(F)F)ns2)cc1.
What is the InChIKey of 2-[4-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]pyridin-1-ium-1-yl]acetic acid?
The InChIKey is QBFHFMKTCVPMOL-UHFFFAOYSA-O. The full InChI is InChI=1S/C10H6F3N3O2S/c11-10(12,13)9-14-8(19-15-9)6-1-3-16(4-2-6)5-7(17)18/h1-4H,5H2/p+1.
What are the key properties of 2-[4-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]pyridin-1-ium-1-yl]acetic acid?
2-[4-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]pyridin-1-ium-1-yl]acetic acid has a molecular weight of 290.25 g/mol, XLogP of 1.60, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]pyridin-1-ium-1-yl]acetic acid is sourced from PubChem (CID 154673700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).