1-[(5-chlorothiadiazol-4-yl)methyl]-6-(trifluoromethyl)pyridin-2-one

C9H5ClF3N3OS — CID 81319401

IUPAC1-[(5-chlorothiadiazol-4-yl)methyl]-6-(trifluoromethyl)pyridin-2-one
SMILESO=c1cccc(C(F)(F)F)n1Cc1nnsc1Cl
InChIInChI=1S/C9H5ClF3N3OS/c10-8-5(14-15-18-8)4-16-6(9(11,12)13)2-1-3-7(16)17/h1-3H,4H2
InChIKeyXJMNLHKHNJPEFD-UHFFFAOYSA-N
MW295.67 g/mol
LogP2.42
Rot. Bonds2

About 1-[(5-chlorothiadiazol-4-yl)methyl]-6-(trifluoromethyl)pyridin-2-one

1-[(5-chlorothiadiazol-4-yl)methyl]-6-(trifluoromethyl)pyridin-2-one (PubChem CID 81319401) has the molecular formula C9H5ClF3N3OS and a molecular weight of 295.67 g/mol. Its IUPAC name is 1-[(5-chlorothiadiazol-4-yl)methyl]-6-(trifluoromethyl)pyridin-2-one.

Molecular Properties

Compound Name1-[(5-chlorothiadiazol-4-yl)methyl]-6-(trifluoromethyl)pyridin-2-one
PubChem CID81319401
Molecular FormulaC9H5ClF3N3OS
Molecular Weight295.67 g/mol
Exact Mass294.98
IUPAC Name1-[(5-chlorothiadiazol-4-yl)methyl]-6-(trifluoromethyl)pyridin-2-one
SMILESO=c1cccc(C(F)(F)F)n1Cc1nnsc1Cl
InChIInChI=1S/C9H5ClF3N3OS/c10-8-5(14-15-18-8)4-16-6(9(11,12)13)2-1-3-7(16)17/h1-3H,4H2
InChIKeyXJMNLHKHNJPEFD-UHFFFAOYSA-N
XLogP2.42
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.67
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(5-chlorothiadiazol-4-yl)methyl]-6-(trifluoromethyl)pyridin-2-one?
The IUPAC name of 1-[(5-chlorothiadiazol-4-yl)methyl]-6-(trifluoromethyl)pyridin-2-one (CID 81319401) is 1-[(5-chlorothiadiazol-4-yl)methyl]-6-(trifluoromethyl)pyridin-2-one.
What is the SMILES notation for 1-[(5-chlorothiadiazol-4-yl)methyl]-6-(trifluoromethyl)pyridin-2-one?
The canonical SMILES for 1-[(5-chlorothiadiazol-4-yl)methyl]-6-(trifluoromethyl)pyridin-2-one is O=c1cccc(C(F)(F)F)n1Cc1nnsc1Cl.
What is the InChIKey of 1-[(5-chlorothiadiazol-4-yl)methyl]-6-(trifluoromethyl)pyridin-2-one?
The InChIKey is XJMNLHKHNJPEFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5ClF3N3OS/c10-8-5(14-15-18-8)4-16-6(9(11,12)13)2-1-3-7(16)17/h1-3H,4H2.
What are the key properties of 1-[(5-chlorothiadiazol-4-yl)methyl]-6-(trifluoromethyl)pyridin-2-one?
1-[(5-chlorothiadiazol-4-yl)methyl]-6-(trifluoromethyl)pyridin-2-one has a molecular weight of 295.67 g/mol, XLogP of 2.42, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-chlorothiadiazol-4-yl)methyl]-6-(trifluoromethyl)pyridin-2-one is sourced from PubChem (CID 81319401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).