3-[1-(3-pyrimidin-2-yl-1,2,4-oxadiazol-5-yl)ethyl]-6-[4-(trifluoromethoxy)phenyl]-1,2,3-benzotriazin-4-one

C22H14F3N7O3 — CID 70974714

About 3-[1-(3-pyrimidin-2-yl-1,2,4-oxadiazol-5-yl)ethyl]-6-[4-(trifluoromethoxy)phenyl]-1,2,3-benzotriazin-4-one

3-[1-(3-pyrimidin-2-yl-1,2,4-oxadiazol-5-yl)ethyl]-6-[4-(trifluoromethoxy)phenyl]-1,2,3-benzotriazin-4-one (PubChem CID 70974714) has the molecular formula C22H14F3N7O3 and a molecular weight of 481.39 g/mol. Its IUPAC name is 3-[1-(3-pyrimidin-2-yl-1,2,4-oxadiazol-5-yl)ethyl]-6-[4-(trifluoromethoxy)phenyl]-1,2,3-benzotriazin-4-one.

Molecular Properties

• Compound Name: 3-[1-(3-pyrimidin-2-yl-1,2,4-oxadiazol-5-yl)ethyl]-6-[4-(trifluoromethoxy)phenyl]-1,2,3-benzotriazin-4-one
• PubChem CID: 70974714
• Molecular Formula: C22H14F3N7O3
• Molecular Weight: 481.39 g/mol
• Exact Mass: 481.11
• IUPAC Name: 3-[1-(3-pyrimidin-2-yl-1,2,4-oxadiazol-5-yl)ethyl]-6-[4-(trifluoromethoxy)phenyl]-1,2,3-benzotriazin-4-one
• SMILES: CC(c1nc(-c2ncccn2)no1)n1nnc2ccc(-c3ccc(OC(F)(F)F)cc3)cc2c1=O
• InChI: InChI=1S/C22H14F3N7O3/c1-12(20-28-19(30-35-20)18-26-9-2-10-27-18)32-21(33)16-11-14(5-8-17(16)29-31-32)13-3-6-15(7-4-13)34-22(23,24)25/h2-12H,1H3
• InChIKey: QSFSGEFPXVHKND-UHFFFAOYSA-N
• XLogP: 3.81
• TPSA: 121.71 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	481.39
LogP ≤ 5	3.81
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 3-[1-(3-pyrimidin-2-yl-1,2,4-oxadiazol-5-yl)ethyl]-6-[4-(trifluoromethoxy)phenyl]-1,2,3-benzotriazin-4-one?

The IUPAC name of 3-[1-(3-pyrimidin-2-yl-1,2,4-oxadiazol-5-yl)ethyl]-6-[4-(trifluoromethoxy)phenyl]-1,2,3-benzotriazin-4-one (CID 70974714) is 3-[1-(3-pyrimidin-2-yl-1,2,4-oxadiazol-5-yl)ethyl]-6-[4-(trifluoromethoxy)phenyl]-1,2,3-benzotriazin-4-one.

What is the SMILES notation for 3-[1-(3-pyrimidin-2-yl-1,2,4-oxadiazol-5-yl)ethyl]-6-[4-(trifluoromethoxy)phenyl]-1,2,3-benzotriazin-4-one?

The canonical SMILES for 3-[1-(3-pyrimidin-2-yl-1,2,4-oxadiazol-5-yl)ethyl]-6-[4-(trifluoromethoxy)phenyl]-1,2,3-benzotriazin-4-one is CC(c1nc(-c2ncccn2)no1)n1nnc2ccc(-c3ccc(OC(F)(F)F)cc3)cc2c1=O.

What is the InChIKey of 3-[1-(3-pyrimidin-2-yl-1,2,4-oxadiazol-5-yl)ethyl]-6-[4-(trifluoromethoxy)phenyl]-1,2,3-benzotriazin-4-one?

The InChIKey is QSFSGEFPXVHKND-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14F3N7O3/c1-12(20-28-19(30-35-20)18-26-9-2-10-27-18)32-21(33)16-11-14(5-8-17(16)29-31-32)13-3-6-15(7-4-13)34-22(23,24)25/h2-12H,1H3.

What are the key properties of 3-[1-(3-pyrimidin-2-yl-1,2,4-oxadiazol-5-yl)ethyl]-6-[4-(trifluoromethoxy)phenyl]-1,2,3-benzotriazin-4-one?

3-[1-(3-pyrimidin-2-yl-1,2,4-oxadiazol-5-yl)ethyl]-6-[4-(trifluoromethoxy)phenyl]-1,2,3-benzotriazin-4-one has a molecular weight of 481.39 g/mol, XLogP of 3.81, 5 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1-(3-pyrimidin-2-yl-1,2,4-oxadiazol-5-yl)ethyl]-6-[4-(trifluoromethoxy)phenyl]-1,2,3-benzotriazin-4-one is sourced from PubChem (CID 70974714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).