1-[8-imidazol-1-yl-4-oxo-7-(trifluoromethyl)-5H-[1,2,4]triazolo[4,3-a]quinoxalin-1-yl]ethylphosphonic acid

C15H12F3N6O4P — CID 56607332

IUPAC1-[8-imidazol-1-yl-4-oxo-7-(trifluoromethyl)-5H-[1,2,4]triazolo[4,3-a]quinoxalin-1-yl]ethylphosphonic acid
SMILESCC(c1nnc2c(=O)[nH]c3cc(C(F)(F)F)c(-n4ccnc4)cc3n12)P(=O)(O)O
InChIInChI=1S/C15H12F3N6O4P/c1-7(29(26,27)28)12-21-22-13-14(25)20-9-4-8(15(16,17)18)10(5-11(9)24(12)13)23-3-2-19-6-23/h2-7H,1H3,(H,20,25)(H2,26,27,28)
InChIKeyNIYBOLUMWBFSNM-UHFFFAOYSA-N
MW428.27 g/mol
LogP2.01
Rot. Bonds3

About 1-[8-imidazol-1-yl-4-oxo-7-(trifluoromethyl)-5H-[1,2,4]triazolo[4,3-a]quinoxalin-1-yl]ethylphosphonic acid

1-[8-imidazol-1-yl-4-oxo-7-(trifluoromethyl)-5H-[1,2,4]triazolo[4,3-a]quinoxalin-1-yl]ethylphosphonic acid (PubChem CID 56607332) has the molecular formula C15H12F3N6O4P and a molecular weight of 428.27 g/mol. Its IUPAC name is 1-[8-imidazol-1-yl-4-oxo-7-(trifluoromethyl)-5H-[1,2,4]triazolo[4,3-a]quinoxalin-1-yl]ethylphosphonic acid.

Molecular Properties

Compound Name1-[8-imidazol-1-yl-4-oxo-7-(trifluoromethyl)-5H-[1,2,4]triazolo[4,3-a]quinoxalin-1-yl]ethylphosphonic acid
PubChem CID56607332
Molecular FormulaC15H12F3N6O4P
Molecular Weight428.27 g/mol
Exact Mass428.06
IUPAC Name1-[8-imidazol-1-yl-4-oxo-7-(trifluoromethyl)-5H-[1,2,4]triazolo[4,3-a]quinoxalin-1-yl]ethylphosphonic acid
SMILESCC(c1nnc2c(=O)[nH]c3cc(C(F)(F)F)c(-n4ccnc4)cc3n12)P(=O)(O)O
InChIInChI=1S/C15H12F3N6O4P/c1-7(29(26,27)28)12-21-22-13-14(25)20-9-4-8(15(16,17)18)10(5-11(9)24(12)13)23-3-2-19-6-23/h2-7H,1H3,(H,20,25)(H2,26,27,28)
InChIKeyNIYBOLUMWBFSNM-UHFFFAOYSA-N
XLogP2.01
TPSA138.40 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.27
LogP ≤ 52.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 1-[8-imidazol-1-yl-4-oxo-7-(trifluoromethyl)-5H-[1,2,4]triazolo[4,3-a]quinoxalin-1-yl]ethylphosphonic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[8-imidazol-1-yl-4-oxo-7-(trifluoromethyl)-5H-[1,2,4]triazolo[4,3-a]quinoxalin-1-yl]ethylphosphonic acid?
The IUPAC name of 1-[8-imidazol-1-yl-4-oxo-7-(trifluoromethyl)-5H-[1,2,4]triazolo[4,3-a]quinoxalin-1-yl]ethylphosphonic acid (CID 56607332) is 1-[8-imidazol-1-yl-4-oxo-7-(trifluoromethyl)-5H-[1,2,4]triazolo[4,3-a]quinoxalin-1-yl]ethylphosphonic acid.
What is the SMILES notation for 1-[8-imidazol-1-yl-4-oxo-7-(trifluoromethyl)-5H-[1,2,4]triazolo[4,3-a]quinoxalin-1-yl]ethylphosphonic acid?
The canonical SMILES for 1-[8-imidazol-1-yl-4-oxo-7-(trifluoromethyl)-5H-[1,2,4]triazolo[4,3-a]quinoxalin-1-yl]ethylphosphonic acid is CC(c1nnc2c(=O)[nH]c3cc(C(F)(F)F)c(-n4ccnc4)cc3n12)P(=O)(O)O.
What is the InChIKey of 1-[8-imidazol-1-yl-4-oxo-7-(trifluoromethyl)-5H-[1,2,4]triazolo[4,3-a]quinoxalin-1-yl]ethylphosphonic acid?
The InChIKey is NIYBOLUMWBFSNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12F3N6O4P/c1-7(29(26,27)28)12-21-22-13-14(25)20-9-4-8(15(16,17)18)10(5-11(9)24(12)13)23-3-2-19-6-23/h2-7H,1H3,(H,20,25)(H2,26,27,28).
What are the key properties of 1-[8-imidazol-1-yl-4-oxo-7-(trifluoromethyl)-5H-[1,2,4]triazolo[4,3-a]quinoxalin-1-yl]ethylphosphonic acid?
1-[8-imidazol-1-yl-4-oxo-7-(trifluoromethyl)-5H-[1,2,4]triazolo[4,3-a]quinoxalin-1-yl]ethylphosphonic acid has a molecular weight of 428.27 g/mol, XLogP of 2.01, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[8-imidazol-1-yl-4-oxo-7-(trifluoromethyl)-5H-[1,2,4]triazolo[4,3-a]quinoxalin-1-yl]ethylphosphonic acid is sourced from PubChem (CID 56607332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).