3-(2-pyrimidin-2-yloxyethyl)-6-[2-[4-(trifluoromethoxy)phenyl]ethynyl]-1,2,3-benzotriazin-4-one

C22H14F3N5O3 — CID 70974548

IUPAC3-(2-pyrimidin-2-yloxyethyl)-6-[2-[4-(trifluoromethoxy)phenyl]ethynyl]-1,2,3-benzotriazin-4-one
SMILESO=c1c2cc(C#Cc3ccc(OC(F)(F)F)cc3)ccc2nnn1CCOc1ncccn1
InChIInChI=1S/C22H14F3N5O3/c23-22(24,25)33-17-7-4-15(5-8-17)2-3-16-6-9-19-18(14-16)20(31)30(29-28-19)12-13-32-21-26-10-1-11-27-21/h1,4-11,14H,12-13H2
InChIKeyUCGDXGAPXVUFBS-UHFFFAOYSA-N
MW453.38 g/mol
LogP2.96
Rot. Bonds5

About 3-(2-pyrimidin-2-yloxyethyl)-6-[2-[4-(trifluoromethoxy)phenyl]ethynyl]-1,2,3-benzotriazin-4-one

3-(2-pyrimidin-2-yloxyethyl)-6-[2-[4-(trifluoromethoxy)phenyl]ethynyl]-1,2,3-benzotriazin-4-one (PubChem CID 70974548) has the molecular formula C22H14F3N5O3 and a molecular weight of 453.38 g/mol. Its IUPAC name is 3-(2-pyrimidin-2-yloxyethyl)-6-[2-[4-(trifluoromethoxy)phenyl]ethynyl]-1,2,3-benzotriazin-4-one.

Molecular Properties

Compound Name3-(2-pyrimidin-2-yloxyethyl)-6-[2-[4-(trifluoromethoxy)phenyl]ethynyl]-1,2,3-benzotriazin-4-one
PubChem CID70974548
Molecular FormulaC22H14F3N5O3
Molecular Weight453.38 g/mol
Exact Mass453.10
IUPAC Name3-(2-pyrimidin-2-yloxyethyl)-6-[2-[4-(trifluoromethoxy)phenyl]ethynyl]-1,2,3-benzotriazin-4-one
SMILESO=c1c2cc(C#Cc3ccc(OC(F)(F)F)cc3)ccc2nnn1CCOc1ncccn1
InChIInChI=1S/C22H14F3N5O3/c23-22(24,25)33-17-7-4-15(5-8-17)2-3-16-6-9-19-18(14-16)20(31)30(29-28-19)12-13-32-21-26-10-1-11-27-21/h1,4-11,14H,12-13H2
InChIKeyUCGDXGAPXVUFBS-UHFFFAOYSA-N
XLogP2.96
TPSA92.02 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.38
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(2-pyrimidin-2-yloxyethyl)-6-[2-[4-(trifluoromethoxy)phenyl]ethynyl]-1,2,3-benzotriazin-4-one?
The IUPAC name of 3-(2-pyrimidin-2-yloxyethyl)-6-[2-[4-(trifluoromethoxy)phenyl]ethynyl]-1,2,3-benzotriazin-4-one (CID 70974548) is 3-(2-pyrimidin-2-yloxyethyl)-6-[2-[4-(trifluoromethoxy)phenyl]ethynyl]-1,2,3-benzotriazin-4-one.
What is the SMILES notation for 3-(2-pyrimidin-2-yloxyethyl)-6-[2-[4-(trifluoromethoxy)phenyl]ethynyl]-1,2,3-benzotriazin-4-one?
The canonical SMILES for 3-(2-pyrimidin-2-yloxyethyl)-6-[2-[4-(trifluoromethoxy)phenyl]ethynyl]-1,2,3-benzotriazin-4-one is O=c1c2cc(C#Cc3ccc(OC(F)(F)F)cc3)ccc2nnn1CCOc1ncccn1.
What is the InChIKey of 3-(2-pyrimidin-2-yloxyethyl)-6-[2-[4-(trifluoromethoxy)phenyl]ethynyl]-1,2,3-benzotriazin-4-one?
The InChIKey is UCGDXGAPXVUFBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14F3N5O3/c23-22(24,25)33-17-7-4-15(5-8-17)2-3-16-6-9-19-18(14-16)20(31)30(29-28-19)12-13-32-21-26-10-1-11-27-21/h1,4-11,14H,12-13H2.
What are the key properties of 3-(2-pyrimidin-2-yloxyethyl)-6-[2-[4-(trifluoromethoxy)phenyl]ethynyl]-1,2,3-benzotriazin-4-one?
3-(2-pyrimidin-2-yloxyethyl)-6-[2-[4-(trifluoromethoxy)phenyl]ethynyl]-1,2,3-benzotriazin-4-one has a molecular weight of 453.38 g/mol, XLogP of 2.96, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-pyrimidin-2-yloxyethyl)-6-[2-[4-(trifluoromethoxy)phenyl]ethynyl]-1,2,3-benzotriazin-4-one is sourced from PubChem (CID 70974548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).