2-[[4-[3-(trifluoromethyl)phenyl]triazol-1-yl]methyl]anthracene-9,10-dione

C24H14F3N3O2 — CID 25011722

IUPAC2-[[4-[3-(trifluoromethyl)phenyl]triazol-1-yl]methyl]anthracene-9,10-dione
SMILESO=C1c2ccccc2C(=O)c2cc(Cn3cc(-c4cccc(C(F)(F)F)c4)nn3)ccc21
InChIInChI=1S/C24H14F3N3O2/c25-24(26,27)16-5-3-4-15(11-16)21-13-30(29-28-21)12-14-8-9-19-20(10-14)23(32)18-7-2-1-6-17(18)22(19)31/h1-11,13H,12H2
InChIKeyOXPMSDLVBSDYGI-UHFFFAOYSA-N
MW433.39 g/mol
LogP4.79
Rot. Bonds3

About 2-[[4-[3-(trifluoromethyl)phenyl]triazol-1-yl]methyl]anthracene-9,10-dione

2-[[4-[3-(trifluoromethyl)phenyl]triazol-1-yl]methyl]anthracene-9,10-dione (PubChem CID 25011722) has the molecular formula C24H14F3N3O2 and a molecular weight of 433.39 g/mol. Its IUPAC name is 2-[[4-[3-(trifluoromethyl)phenyl]triazol-1-yl]methyl]anthracene-9,10-dione.

Molecular Properties

Compound Name2-[[4-[3-(trifluoromethyl)phenyl]triazol-1-yl]methyl]anthracene-9,10-dione
PubChem CID25011722
Molecular FormulaC24H14F3N3O2
Molecular Weight433.39 g/mol
Exact Mass433.10
IUPAC Name2-[[4-[3-(trifluoromethyl)phenyl]triazol-1-yl]methyl]anthracene-9,10-dione
SMILESO=C1c2ccccc2C(=O)c2cc(Cn3cc(-c4cccc(C(F)(F)F)c4)nn3)ccc21
InChIInChI=1S/C24H14F3N3O2/c25-24(26,27)16-5-3-4-15(11-16)21-13-30(29-28-21)12-14-8-9-19-20(10-14)23(32)18-7-2-1-6-17(18)22(19)31/h1-11,13H,12H2
InChIKeyOXPMSDLVBSDYGI-UHFFFAOYSA-N
XLogP4.79
TPSA64.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.39
LogP ≤ 54.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[3-(trifluoromethyl)phenyl]triazol-1-yl]methyl]anthracene-9,10-dione?
The IUPAC name of 2-[[4-[3-(trifluoromethyl)phenyl]triazol-1-yl]methyl]anthracene-9,10-dione (CID 25011722) is 2-[[4-[3-(trifluoromethyl)phenyl]triazol-1-yl]methyl]anthracene-9,10-dione.
What is the SMILES notation for 2-[[4-[3-(trifluoromethyl)phenyl]triazol-1-yl]methyl]anthracene-9,10-dione?
The canonical SMILES for 2-[[4-[3-(trifluoromethyl)phenyl]triazol-1-yl]methyl]anthracene-9,10-dione is O=C1c2ccccc2C(=O)c2cc(Cn3cc(-c4cccc(C(F)(F)F)c4)nn3)ccc21.
What is the InChIKey of 2-[[4-[3-(trifluoromethyl)phenyl]triazol-1-yl]methyl]anthracene-9,10-dione?
The InChIKey is OXPMSDLVBSDYGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H14F3N3O2/c25-24(26,27)16-5-3-4-15(11-16)21-13-30(29-28-21)12-14-8-9-19-20(10-14)23(32)18-7-2-1-6-17(18)22(19)31/h1-11,13H,12H2.
What are the key properties of 2-[[4-[3-(trifluoromethyl)phenyl]triazol-1-yl]methyl]anthracene-9,10-dione?
2-[[4-[3-(trifluoromethyl)phenyl]triazol-1-yl]methyl]anthracene-9,10-dione has a molecular weight of 433.39 g/mol, XLogP of 4.79, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[3-(trifluoromethyl)phenyl]triazol-1-yl]methyl]anthracene-9,10-dione is sourced from PubChem (CID 25011722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).