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

C14H15F3N3O4S+ — CID 154673785

IUPACmethyl acetate;3-[4-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]pyridin-1-ium-1-yl]propanoic acid
SMILESCOC(C)=O.O=C(O)CC[n+]1ccc(-c2nc(C(F)(F)F)ns2)cc1
InChIInChI=1S/C11H8F3N3O2S.C3H6O2/c12-11(13,14)10-15-9(20-16-10)7-1-4-17(5-2-7)6-3-8(18)19;1-3(4)5-2/h1-2,4-5H,3,6H2;1-2H3/p+1
InChIKeyYHMFMIQWNAONMP-UHFFFAOYSA-O
MW378.35 g/mol
LogP2.17
Rot. Bonds4

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

methyl acetate;3-[4-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]pyridin-1-ium-1-yl]propanoic acid (PubChem CID 154673785) has the molecular formula C14H15F3N3O4S+ and a molecular weight of 378.35 g/mol. Its IUPAC name is methyl acetate;3-[4-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]pyridin-1-ium-1-yl]propanoic acid.

Molecular Properties

Compound Namemethyl acetate;3-[4-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]pyridin-1-ium-1-yl]propanoic acid
PubChem CID154673785
Molecular FormulaC14H15F3N3O4S+
Molecular Weight378.35 g/mol
Exact Mass378.07
IUPAC Namemethyl acetate;3-[4-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]pyridin-1-ium-1-yl]propanoic acid
SMILESCOC(C)=O.O=C(O)CC[n+]1ccc(-c2nc(C(F)(F)F)ns2)cc1
InChIInChI=1S/C11H8F3N3O2S.C3H6O2/c12-11(13,14)10-15-9(20-16-10)7-1-4-17(5-2-7)6-3-8(18)19;1-3(4)5-2/h1-2,4-5H,3,6H2;1-2H3/p+1
InChIKeyYHMFMIQWNAONMP-UHFFFAOYSA-O
XLogP2.17
TPSA93.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.35
LogP ≤ 52.17
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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Frequently Asked Questions

What is the IUPAC name of methyl acetate;3-[4-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]pyridin-1-ium-1-yl]propanoic acid?
The IUPAC name of methyl acetate;3-[4-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]pyridin-1-ium-1-yl]propanoic acid (CID 154673785) is methyl acetate;3-[4-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]pyridin-1-ium-1-yl]propanoic acid.
What is the SMILES notation for methyl acetate;3-[4-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]pyridin-1-ium-1-yl]propanoic acid?
The canonical SMILES for methyl acetate;3-[4-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]pyridin-1-ium-1-yl]propanoic acid is COC(C)=O.O=C(O)CC[n+]1ccc(-c2nc(C(F)(F)F)ns2)cc1.
What is the InChIKey of methyl acetate;3-[4-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]pyridin-1-ium-1-yl]propanoic acid?
The InChIKey is YHMFMIQWNAONMP-UHFFFAOYSA-O. The full InChI is InChI=1S/C11H8F3N3O2S.C3H6O2/c12-11(13,14)10-15-9(20-16-10)7-1-4-17(5-2-7)6-3-8(18)19;1-3(4)5-2/h1-2,4-5H,3,6H2;1-2H3/p+1.
What are the key properties of methyl acetate;3-[4-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]pyridin-1-ium-1-yl]propanoic acid?
methyl acetate;3-[4-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]pyridin-1-ium-1-yl]propanoic acid has a molecular weight of 378.35 g/mol, XLogP of 2.17, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl acetate;3-[4-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]pyridin-1-ium-1-yl]propanoic acid is sourced from PubChem (CID 154673785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).