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

C10H9FN3O2S+ — CID 154673798

IUPAC3-[3-fluoro-4-(1,2,4-thiadiazol-5-yl)pyridin-1-ium-1-yl]propanoic acid
SMILESO=C(O)CC[n+]1ccc(-c2ncns2)c(F)c1
InChIInChI=1S/C10H8FN3O2S/c11-8-5-14(4-2-9(15)16)3-1-7(8)10-12-6-13-17-10/h1,3,5-6H,2,4H2/p+1
InChIKeySVYFHHROIVLTLT-UHFFFAOYSA-O
MW254.27 g/mol
LogP1.11
Rot. Bonds4

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

3-[3-fluoro-4-(1,2,4-thiadiazol-5-yl)pyridin-1-ium-1-yl]propanoic acid (PubChem CID 154673798) has the molecular formula C10H9FN3O2S+ and a molecular weight of 254.27 g/mol. Its IUPAC name is 3-[3-fluoro-4-(1,2,4-thiadiazol-5-yl)pyridin-1-ium-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[3-fluoro-4-(1,2,4-thiadiazol-5-yl)pyridin-1-ium-1-yl]propanoic acid
PubChem CID154673798
Molecular FormulaC10H9FN3O2S+
Molecular Weight254.27 g/mol
Exact Mass254.04
IUPAC Name3-[3-fluoro-4-(1,2,4-thiadiazol-5-yl)pyridin-1-ium-1-yl]propanoic acid
SMILESO=C(O)CC[n+]1ccc(-c2ncns2)c(F)c1
InChIInChI=1S/C10H8FN3O2S/c11-8-5-14(4-2-9(15)16)3-1-7(8)10-12-6-13-17-10/h1,3,5-6H,2,4H2/p+1
InChIKeySVYFHHROIVLTLT-UHFFFAOYSA-O
XLogP1.11
TPSA66.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.27
LogP ≤ 51.11
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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Related Compounds

2,2,2-Trifluoroacetate;2-[4-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]pyridin-1-ium-1-yl]acetic acid
CID 154673699
2-[4-[3-(Trifluoromethyl)-1,2,4-thiadiazol-5-yl]pyridin-1-ium-1-yl]acetic acid
CID 154673700
Methyl 3-[4-(1,2,4-thiadiazol-5-yl)pyridin-1-ium-1-yl]propanoate;2,2,2-trifluoroacetate
CID 154673718
Methyl 2,2,2-trifluoroacetate;2-[4-(1,2,4-thiadiazol-3-yl)pyridin-1-ium-1-yl]acetic acid
CID 154673735
3-[3-Bromo-4-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]pyridin-1-ium-1-yl]propanoic acid;methyl acetate
CID 154673752
3-[3-Bromo-4-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]pyridin-1-ium-1-yl]propanoic acid
CID 154673753
3-[3-Bromo-4-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]pyridin-1-ium-1-yl]propanoic acid acetate
CID 154673756
3-[4-(3-Cyano-1,2,4-thiadiazol-5-yl)pyridin-1-ium-1-yl]propanoic acid;methyl 2,2,2-trifluoroacetate
CID 154673780
Methyl acetate;3-[4-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]pyridin-1-ium-1-yl]propanoic acid
CID 154673785
3-[4-[3-(Trifluoromethyl)-1,2,4-thiadiazol-5-yl]pyridin-1-ium-1-yl]propanoic acid
CID 154673786
Methyl 2,2,2-trifluoroacetate;2-[4-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]pyridin-1-ium-1-yl]acetic acid
CID 154673799
3,3,3-Trifluoro-2-methoxyprop-1-ene;2-[4-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]pyridin-1-ium-1-yl]acetic acid
CID 154673800

Frequently Asked Questions

What is the IUPAC name of 3-[3-fluoro-4-(1,2,4-thiadiazol-5-yl)pyridin-1-ium-1-yl]propanoic acid?
The IUPAC name of 3-[3-fluoro-4-(1,2,4-thiadiazol-5-yl)pyridin-1-ium-1-yl]propanoic acid (CID 154673798) is 3-[3-fluoro-4-(1,2,4-thiadiazol-5-yl)pyridin-1-ium-1-yl]propanoic acid.
What is the SMILES notation for 3-[3-fluoro-4-(1,2,4-thiadiazol-5-yl)pyridin-1-ium-1-yl]propanoic acid?
The canonical SMILES for 3-[3-fluoro-4-(1,2,4-thiadiazol-5-yl)pyridin-1-ium-1-yl]propanoic acid is O=C(O)CC[n+]1ccc(-c2ncns2)c(F)c1.
What is the InChIKey of 3-[3-fluoro-4-(1,2,4-thiadiazol-5-yl)pyridin-1-ium-1-yl]propanoic acid?
The InChIKey is SVYFHHROIVLTLT-UHFFFAOYSA-O. The full InChI is InChI=1S/C10H8FN3O2S/c11-8-5-14(4-2-9(15)16)3-1-7(8)10-12-6-13-17-10/h1,3,5-6H,2,4H2/p+1.
What are the key properties of 3-[3-fluoro-4-(1,2,4-thiadiazol-5-yl)pyridin-1-ium-1-yl]propanoic acid?
3-[3-fluoro-4-(1,2,4-thiadiazol-5-yl)pyridin-1-ium-1-yl]propanoic acid has a molecular weight of 254.27 g/mol, XLogP of 1.11, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-fluoro-4-(1,2,4-thiadiazol-5-yl)pyridin-1-ium-1-yl]propanoic acid is sourced from PubChem (CID 154673798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).