2-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methyl]-6-(trifluoromethyl)pyridazin-3-one

C12H7F3N4O2S — CID 75432330

IUPAC2-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methyl]-6-(trifluoromethyl)pyridazin-3-one
SMILESO=c1ccc(C(F)(F)F)nn1Cc1nnc(-c2cccs2)o1
InChIInChI=1S/C12H7F3N4O2S/c13-12(14,15)8-3-4-10(20)19(18-8)6-9-16-17-11(21-9)7-2-1-5-22-7/h1-5H,6H2
InChIKeyPHDWNTFVRUTSOB-UHFFFAOYSA-N
MW328.28 g/mol
LogP2.42
Rot. Bonds3

About 2-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methyl]-6-(trifluoromethyl)pyridazin-3-one

2-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methyl]-6-(trifluoromethyl)pyridazin-3-one (PubChem CID 75432330) has the molecular formula C12H7F3N4O2S and a molecular weight of 328.28 g/mol. Its IUPAC name is 2-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methyl]-6-(trifluoromethyl)pyridazin-3-one.

Molecular Properties

Compound Name2-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methyl]-6-(trifluoromethyl)pyridazin-3-one
PubChem CID75432330
Molecular FormulaC12H7F3N4O2S
Molecular Weight328.28 g/mol
Exact Mass328.02
IUPAC Name2-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methyl]-6-(trifluoromethyl)pyridazin-3-one
SMILESO=c1ccc(C(F)(F)F)nn1Cc1nnc(-c2cccs2)o1
InChIInChI=1S/C12H7F3N4O2S/c13-12(14,15)8-3-4-10(20)19(18-8)6-9-16-17-11(21-9)7-2-1-5-22-7/h1-5H,6H2
InChIKeyPHDWNTFVRUTSOB-UHFFFAOYSA-N
XLogP2.42
TPSA73.81 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.28
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methyl]-6-(trifluoromethyl)pyridazin-3-one?
The IUPAC name of 2-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methyl]-6-(trifluoromethyl)pyridazin-3-one (CID 75432330) is 2-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methyl]-6-(trifluoromethyl)pyridazin-3-one.
What is the SMILES notation for 2-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methyl]-6-(trifluoromethyl)pyridazin-3-one?
The canonical SMILES for 2-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methyl]-6-(trifluoromethyl)pyridazin-3-one is O=c1ccc(C(F)(F)F)nn1Cc1nnc(-c2cccs2)o1.
What is the InChIKey of 2-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methyl]-6-(trifluoromethyl)pyridazin-3-one?
The InChIKey is PHDWNTFVRUTSOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7F3N4O2S/c13-12(14,15)8-3-4-10(20)19(18-8)6-9-16-17-11(21-9)7-2-1-5-22-7/h1-5H,6H2.
What are the key properties of 2-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methyl]-6-(trifluoromethyl)pyridazin-3-one?
2-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methyl]-6-(trifluoromethyl)pyridazin-3-one has a molecular weight of 328.28 g/mol, XLogP of 2.42, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methyl]-6-(trifluoromethyl)pyridazin-3-one is sourced from PubChem (CID 75432330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).