methyl 3-[4-(1,2,4-thiadiazol-5-yl)pyridin-1-ium-1-yl]propanoate;2,2,2-trifluoroacetate

C13H12F3N3O4S — CID 154673718

IUPACmethyl 3-[4-(1,2,4-thiadiazol-5-yl)pyridin-1-ium-1-yl]propanoate;2,2,2-trifluoroacetate
SMILESCOC(=O)CC[n+]1ccc(-c2ncns2)cc1.O=C([O-])C(F)(F)F
InChIInChI=1S/C11H12N3O2S.C2HF3O2/c1-16-10(15)4-7-14-5-2-9(3-6-14)11-12-8-13-17-11;3-2(4,5)1(6)7/h2-3,5-6,8H,4,7H2,1H3;(H,6,7)/q+1;/p-1
InChIKeyNXVLWVZJWBUIEP-UHFFFAOYSA-M
MW363.32 g/mol
LogP0.35
Rot. Bonds4

About methyl 3-[4-(1,2,4-thiadiazol-5-yl)pyridin-1-ium-1-yl]propanoate;2,2,2-trifluoroacetate

methyl 3-[4-(1,2,4-thiadiazol-5-yl)pyridin-1-ium-1-yl]propanoate;2,2,2-trifluoroacetate (PubChem CID 154673718) has the molecular formula C13H12F3N3O4S and a molecular weight of 363.32 g/mol. Its IUPAC name is methyl 3-[4-(1,2,4-thiadiazol-5-yl)pyridin-1-ium-1-yl]propanoate;2,2,2-trifluoroacetate.

Molecular Properties

Compound Namemethyl 3-[4-(1,2,4-thiadiazol-5-yl)pyridin-1-ium-1-yl]propanoate;2,2,2-trifluoroacetate
PubChem CID154673718
Molecular FormulaC13H12F3N3O4S
Molecular Weight363.32 g/mol
Exact Mass363.05
IUPAC Namemethyl 3-[4-(1,2,4-thiadiazol-5-yl)pyridin-1-ium-1-yl]propanoate;2,2,2-trifluoroacetate
SMILESCOC(=O)CC[n+]1ccc(-c2ncns2)cc1.O=C([O-])C(F)(F)F
InChIInChI=1S/C11H12N3O2S.C2HF3O2/c1-16-10(15)4-7-14-5-2-9(3-6-14)11-12-8-13-17-11;3-2(4,5)1(6)7/h2-3,5-6,8H,4,7H2,1H3;(H,6,7)/q+1;/p-1
InChIKeyNXVLWVZJWBUIEP-UHFFFAOYSA-M
XLogP0.35
TPSA96.09 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.32
LogP ≤ 50.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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 3-[4-(1,2,4-thiadiazol-5-yl)pyridin-1-ium-1-yl]propanoate;2,2,2-trifluoroacetate?
The IUPAC name of methyl 3-[4-(1,2,4-thiadiazol-5-yl)pyridin-1-ium-1-yl]propanoate;2,2,2-trifluoroacetate (CID 154673718) is methyl 3-[4-(1,2,4-thiadiazol-5-yl)pyridin-1-ium-1-yl]propanoate;2,2,2-trifluoroacetate.
What is the SMILES notation for methyl 3-[4-(1,2,4-thiadiazol-5-yl)pyridin-1-ium-1-yl]propanoate;2,2,2-trifluoroacetate?
The canonical SMILES for methyl 3-[4-(1,2,4-thiadiazol-5-yl)pyridin-1-ium-1-yl]propanoate;2,2,2-trifluoroacetate is COC(=O)CC[n+]1ccc(-c2ncns2)cc1.O=C([O-])C(F)(F)F.
What is the InChIKey of methyl 3-[4-(1,2,4-thiadiazol-5-yl)pyridin-1-ium-1-yl]propanoate;2,2,2-trifluoroacetate?
The InChIKey is NXVLWVZJWBUIEP-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H12N3O2S.C2HF3O2/c1-16-10(15)4-7-14-5-2-9(3-6-14)11-12-8-13-17-11;3-2(4,5)1(6)7/h2-3,5-6,8H,4,7H2,1H3;(H,6,7)/q+1;/p-1.
What are the key properties of methyl 3-[4-(1,2,4-thiadiazol-5-yl)pyridin-1-ium-1-yl]propanoate;2,2,2-trifluoroacetate?
methyl 3-[4-(1,2,4-thiadiazol-5-yl)pyridin-1-ium-1-yl]propanoate;2,2,2-trifluoroacetate has a molecular weight of 363.32 g/mol, XLogP of 0.35, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-(1,2,4-thiadiazol-5-yl)pyridin-1-ium-1-yl]propanoate;2,2,2-trifluoroacetate is sourced from PubChem (CID 154673718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).