3-[3-bromo-4-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]pyridin-1-ium-1-yl]propanoic acid;methyl acetate

C14H14BrF3N3O4S+ — CID 154673752

IUPAC3-[3-bromo-4-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]pyridin-1-ium-1-yl]propanoic acid;methyl acetate
SMILESCOC(C)=O.O=C(O)CC[n+]1ccc(-c2nc(C(F)(F)F)ns2)c(Br)c1
InChIInChI=1S/C11H7BrF3N3O2S.C3H6O2/c12-7-5-18(4-2-8(19)20)3-1-6(7)9-16-10(17-21-9)11(13,14)15;1-3(4)5-2/h1,3,5H,2,4H2;1-2H3/p+1
InChIKeyKDTWXVXSUJQOLA-UHFFFAOYSA-O
MW457.25 g/mol
LogP2.93
Rot. Bonds4

About 3-[3-bromo-4-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]pyridin-1-ium-1-yl]propanoic acid;methyl acetate

3-[3-bromo-4-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]pyridin-1-ium-1-yl]propanoic acid;methyl acetate (PubChem CID 154673752) has the molecular formula C14H14BrF3N3O4S+ and a molecular weight of 457.25 g/mol. Its IUPAC name is 3-[3-bromo-4-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]pyridin-1-ium-1-yl]propanoic acid;methyl acetate.

Molecular Properties

Compound Name3-[3-bromo-4-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]pyridin-1-ium-1-yl]propanoic acid;methyl acetate
PubChem CID154673752
Molecular FormulaC14H14BrF3N3O4S+
Molecular Weight457.25 g/mol
Exact Mass455.98
IUPAC Name3-[3-bromo-4-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]pyridin-1-ium-1-yl]propanoic acid;methyl acetate
SMILESCOC(C)=O.O=C(O)CC[n+]1ccc(-c2nc(C(F)(F)F)ns2)c(Br)c1
InChIInChI=1S/C11H7BrF3N3O2S.C3H6O2/c12-7-5-18(4-2-8(19)20)3-1-6(7)9-16-10(17-21-9)11(13,14)15;1-3(4)5-2/h1,3,5H,2,4H2;1-2H3/p+1
InChIKeyKDTWXVXSUJQOLA-UHFFFAOYSA-O
XLogP2.93
TPSA93.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.25
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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
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
3-[3-Fluoro-4-(1,2,4-thiadiazol-5-yl)pyridin-1-ium-1-yl]propanoic acid
CID 154673798
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-bromo-4-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]pyridin-1-ium-1-yl]propanoic acid;methyl acetate?
The IUPAC name of 3-[3-bromo-4-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]pyridin-1-ium-1-yl]propanoic acid;methyl acetate (CID 154673752) is 3-[3-bromo-4-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]pyridin-1-ium-1-yl]propanoic acid;methyl acetate.
What is the SMILES notation for 3-[3-bromo-4-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]pyridin-1-ium-1-yl]propanoic acid;methyl acetate?
The canonical SMILES for 3-[3-bromo-4-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]pyridin-1-ium-1-yl]propanoic acid;methyl acetate is COC(C)=O.O=C(O)CC[n+]1ccc(-c2nc(C(F)(F)F)ns2)c(Br)c1.
What is the InChIKey of 3-[3-bromo-4-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]pyridin-1-ium-1-yl]propanoic acid;methyl acetate?
The InChIKey is KDTWXVXSUJQOLA-UHFFFAOYSA-O. The full InChI is InChI=1S/C11H7BrF3N3O2S.C3H6O2/c12-7-5-18(4-2-8(19)20)3-1-6(7)9-16-10(17-21-9)11(13,14)15;1-3(4)5-2/h1,3,5H,2,4H2;1-2H3/p+1.
What are the key properties of 3-[3-bromo-4-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]pyridin-1-ium-1-yl]propanoic acid;methyl acetate?
3-[3-bromo-4-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]pyridin-1-ium-1-yl]propanoic acid;methyl acetate has a molecular weight of 457.25 g/mol, XLogP of 2.93, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-bromo-4-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]pyridin-1-ium-1-yl]propanoic acid;methyl acetate is sourced from PubChem (CID 154673752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).