7-(1,2,4-oxathiazinan-4-yl)-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one

C11H12F3N3O2S — CID 171493180

IUPAC7-(1,2,4-oxathiazinan-4-yl)-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one
SMILESO=c1[nH]nc2c(c1C(F)(F)F)CCC2N1CCOSC1
InChIInChI=1S/C11H12F3N3O2S/c12-11(13,14)8-6-1-2-7(9(6)15-16-10(8)18)17-3-4-19-20-5-17/h7H,1-5H2,(H,16,18)
InChIKeyIBBXGZHKXUZQJW-UHFFFAOYSA-N
MW307.30 g/mol
LogP1.71
Rot. Bonds1

About 7-(1,2,4-oxathiazinan-4-yl)-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one

7-(1,2,4-oxathiazinan-4-yl)-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one (PubChem CID 171493180) has the molecular formula C11H12F3N3O2S and a molecular weight of 307.30 g/mol. Its IUPAC name is 7-(1,2,4-oxathiazinan-4-yl)-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one.

Molecular Properties

Compound Name7-(1,2,4-oxathiazinan-4-yl)-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one
PubChem CID171493180
Molecular FormulaC11H12F3N3O2S
Molecular Weight307.30 g/mol
Exact Mass307.06
IUPAC Name7-(1,2,4-oxathiazinan-4-yl)-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one
SMILESO=c1[nH]nc2c(c1C(F)(F)F)CCC2N1CCOSC1
InChIInChI=1S/C11H12F3N3O2S/c12-11(13,14)8-6-1-2-7(9(6)15-16-10(8)18)17-3-4-19-20-5-17/h7H,1-5H2,(H,16,18)
InChIKeyIBBXGZHKXUZQJW-UHFFFAOYSA-N
XLogP1.71
TPSA58.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.30
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

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Related Compounds

7-Morpholin-6-id-4-yl-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one;rubidium(1+)
CID 171493076
7-Morpholin-4-yl-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one
CID 171493077
4-(Trifluoromethyl)-7-(2,2,6-trimethylmorpholin-4-yl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one
CID 171493063

Frequently Asked Questions

What is the IUPAC name of 7-(1,2,4-oxathiazinan-4-yl)-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one?
The IUPAC name of 7-(1,2,4-oxathiazinan-4-yl)-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one (CID 171493180) is 7-(1,2,4-oxathiazinan-4-yl)-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one.
What is the SMILES notation for 7-(1,2,4-oxathiazinan-4-yl)-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one?
The canonical SMILES for 7-(1,2,4-oxathiazinan-4-yl)-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one is O=c1[nH]nc2c(c1C(F)(F)F)CCC2N1CCOSC1.
What is the InChIKey of 7-(1,2,4-oxathiazinan-4-yl)-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one?
The InChIKey is IBBXGZHKXUZQJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F3N3O2S/c12-11(13,14)8-6-1-2-7(9(6)15-16-10(8)18)17-3-4-19-20-5-17/h7H,1-5H2,(H,16,18).
What are the key properties of 7-(1,2,4-oxathiazinan-4-yl)-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one?
7-(1,2,4-oxathiazinan-4-yl)-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one has a molecular weight of 307.30 g/mol, XLogP of 1.71, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(1,2,4-oxathiazinan-4-yl)-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one is sourced from PubChem (CID 171493180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).