3-[(5-pyridin-2-yl-1,2-oxazol-3-yl)methyl]-6-[4-(trifluoromethoxy)phenyl]-1,2,3-benzotriazin-4-one

C23H14F3N5O3 — CID 70974986

IUPAC3-[(5-pyridin-2-yl-1,2-oxazol-3-yl)methyl]-6-[4-(trifluoromethoxy)phenyl]-1,2,3-benzotriazin-4-one
SMILESO=c1c2cc(-c3ccc(OC(F)(F)F)cc3)ccc2nnn1Cc1cc(-c2ccccn2)on1
InChIInChI=1S/C23H14F3N5O3/c24-23(25,26)33-17-7-4-14(5-8-17)15-6-9-19-18(11-15)22(32)31(30-28-19)13-16-12-21(34-29-16)20-3-1-2-10-27-20/h1-12H,13H2
InChIKeyUOQUQPXSUHMPSN-UHFFFAOYSA-N
MW465.39 g/mol
LogP4.46
Rot. Bonds5

About 3-[(5-pyridin-2-yl-1,2-oxazol-3-yl)methyl]-6-[4-(trifluoromethoxy)phenyl]-1,2,3-benzotriazin-4-one

3-[(5-pyridin-2-yl-1,2-oxazol-3-yl)methyl]-6-[4-(trifluoromethoxy)phenyl]-1,2,3-benzotriazin-4-one (PubChem CID 70974986) has the molecular formula C23H14F3N5O3 and a molecular weight of 465.39 g/mol. Its IUPAC name is 3-[(5-pyridin-2-yl-1,2-oxazol-3-yl)methyl]-6-[4-(trifluoromethoxy)phenyl]-1,2,3-benzotriazin-4-one.

Molecular Properties

Compound Name3-[(5-pyridin-2-yl-1,2-oxazol-3-yl)methyl]-6-[4-(trifluoromethoxy)phenyl]-1,2,3-benzotriazin-4-one
PubChem CID70974986
Molecular FormulaC23H14F3N5O3
Molecular Weight465.39 g/mol
Exact Mass465.10
IUPAC Name3-[(5-pyridin-2-yl-1,2-oxazol-3-yl)methyl]-6-[4-(trifluoromethoxy)phenyl]-1,2,3-benzotriazin-4-one
SMILESO=c1c2cc(-c3ccc(OC(F)(F)F)cc3)ccc2nnn1Cc1cc(-c2ccccn2)on1
InChIInChI=1S/C23H14F3N5O3/c24-23(25,26)33-17-7-4-14(5-8-17)15-6-9-19-18(11-15)22(32)31(30-28-19)13-16-12-21(34-29-16)20-3-1-2-10-27-20/h1-12H,13H2
InChIKeyUOQUQPXSUHMPSN-UHFFFAOYSA-N
XLogP4.46
TPSA95.93 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.39
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[(5-pyridin-2-yl-1,2-oxazol-3-yl)methyl]-6-[4-(trifluoromethoxy)phenyl]-1,2,3-benzotriazin-4-one?
The IUPAC name of 3-[(5-pyridin-2-yl-1,2-oxazol-3-yl)methyl]-6-[4-(trifluoromethoxy)phenyl]-1,2,3-benzotriazin-4-one (CID 70974986) is 3-[(5-pyridin-2-yl-1,2-oxazol-3-yl)methyl]-6-[4-(trifluoromethoxy)phenyl]-1,2,3-benzotriazin-4-one.
What is the SMILES notation for 3-[(5-pyridin-2-yl-1,2-oxazol-3-yl)methyl]-6-[4-(trifluoromethoxy)phenyl]-1,2,3-benzotriazin-4-one?
The canonical SMILES for 3-[(5-pyridin-2-yl-1,2-oxazol-3-yl)methyl]-6-[4-(trifluoromethoxy)phenyl]-1,2,3-benzotriazin-4-one is O=c1c2cc(-c3ccc(OC(F)(F)F)cc3)ccc2nnn1Cc1cc(-c2ccccn2)on1.
What is the InChIKey of 3-[(5-pyridin-2-yl-1,2-oxazol-3-yl)methyl]-6-[4-(trifluoromethoxy)phenyl]-1,2,3-benzotriazin-4-one?
The InChIKey is UOQUQPXSUHMPSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H14F3N5O3/c24-23(25,26)33-17-7-4-14(5-8-17)15-6-9-19-18(11-15)22(32)31(30-28-19)13-16-12-21(34-29-16)20-3-1-2-10-27-20/h1-12H,13H2.
What are the key properties of 3-[(5-pyridin-2-yl-1,2-oxazol-3-yl)methyl]-6-[4-(trifluoromethoxy)phenyl]-1,2,3-benzotriazin-4-one?
3-[(5-pyridin-2-yl-1,2-oxazol-3-yl)methyl]-6-[4-(trifluoromethoxy)phenyl]-1,2,3-benzotriazin-4-one has a molecular weight of 465.39 g/mol, XLogP of 4.46, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-pyridin-2-yl-1,2-oxazol-3-yl)methyl]-6-[4-(trifluoromethoxy)phenyl]-1,2,3-benzotriazin-4-one is sourced from PubChem (CID 70974986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).