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

C12H11F3N3O4S+ — CID 154673735

IUPACmethyl 2,2,2-trifluoroacetate;2-[4-(1,2,4-thiadiazol-3-yl)pyridin-1-ium-1-yl]acetic acid
SMILESCOC(=O)C(F)(F)F.O=C(O)C[n+]1ccc(-c2ncsn2)cc1
InChIInChI=1S/C9H7N3O2S.C3H3F3O2/c13-8(14)5-12-3-1-7(2-4-12)9-10-6-15-11-9;1-8-2(7)3(4,5)6/h1-4,6H,5H2;1H3/p+1
InChIKeyQQJSXFZYVXFWOS-UHFFFAOYSA-O
MW350.30 g/mol
LogP1.30
Rot. Bonds3

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

methyl 2,2,2-trifluoroacetate;2-[4-(1,2,4-thiadiazol-3-yl)pyridin-1-ium-1-yl]acetic acid (PubChem CID 154673735) has the molecular formula C12H11F3N3O4S+ and a molecular weight of 350.30 g/mol. Its IUPAC name is methyl 2,2,2-trifluoroacetate;2-[4-(1,2,4-thiadiazol-3-yl)pyridin-1-ium-1-yl]acetic acid.

Molecular Properties

Compound Namemethyl 2,2,2-trifluoroacetate;2-[4-(1,2,4-thiadiazol-3-yl)pyridin-1-ium-1-yl]acetic acid
PubChem CID154673735
Molecular FormulaC12H11F3N3O4S+
Molecular Weight350.30 g/mol
Exact Mass350.04
IUPAC Namemethyl 2,2,2-trifluoroacetate;2-[4-(1,2,4-thiadiazol-3-yl)pyridin-1-ium-1-yl]acetic acid
SMILESCOC(=O)C(F)(F)F.O=C(O)C[n+]1ccc(-c2ncsn2)cc1
InChIInChI=1S/C9H7N3O2S.C3H3F3O2/c13-8(14)5-12-3-1-7(2-4-12)9-10-6-15-11-9;1-8-2(7)3(4,5)6/h1-4,6H,5H2;1H3/p+1
InChIKeyQQJSXFZYVXFWOS-UHFFFAOYSA-O
XLogP1.30
TPSA93.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.30
LogP ≤ 51.30
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 2,2,2-trifluoroacetate;2-[4-(1,2,4-thiadiazol-3-yl)pyridin-1-ium-1-yl]acetic acid?
The IUPAC name of methyl 2,2,2-trifluoroacetate;2-[4-(1,2,4-thiadiazol-3-yl)pyridin-1-ium-1-yl]acetic acid (CID 154673735) is methyl 2,2,2-trifluoroacetate;2-[4-(1,2,4-thiadiazol-3-yl)pyridin-1-ium-1-yl]acetic acid.
What is the SMILES notation for methyl 2,2,2-trifluoroacetate;2-[4-(1,2,4-thiadiazol-3-yl)pyridin-1-ium-1-yl]acetic acid?
The canonical SMILES for methyl 2,2,2-trifluoroacetate;2-[4-(1,2,4-thiadiazol-3-yl)pyridin-1-ium-1-yl]acetic acid is COC(=O)C(F)(F)F.O=C(O)C[n+]1ccc(-c2ncsn2)cc1.
What is the InChIKey of methyl 2,2,2-trifluoroacetate;2-[4-(1,2,4-thiadiazol-3-yl)pyridin-1-ium-1-yl]acetic acid?
The InChIKey is QQJSXFZYVXFWOS-UHFFFAOYSA-O. The full InChI is InChI=1S/C9H7N3O2S.C3H3F3O2/c13-8(14)5-12-3-1-7(2-4-12)9-10-6-15-11-9;1-8-2(7)3(4,5)6/h1-4,6H,5H2;1H3/p+1.
What are the key properties of methyl 2,2,2-trifluoroacetate;2-[4-(1,2,4-thiadiazol-3-yl)pyridin-1-ium-1-yl]acetic acid?
methyl 2,2,2-trifluoroacetate;2-[4-(1,2,4-thiadiazol-3-yl)pyridin-1-ium-1-yl]acetic acid has a molecular weight of 350.30 g/mol, XLogP of 1.30, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,2,2-trifluoroacetate;2-[4-(1,2,4-thiadiazol-3-yl)pyridin-1-ium-1-yl]acetic acid is sourced from PubChem (CID 154673735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).