7-iodo-4-phenyl-4-(trifluoromethyl)-3H-pyrido[1,2-a][1,3,5]triazin-2-one

C14H9F3IN3O — CID 4829295

IUPAC7-iodo-4-phenyl-4-(trifluoromethyl)-3H-pyrido[1,2-a][1,3,5]triazin-2-one
SMILESO=C1N=C2C=CC(I)=CN2C(c2ccccc2)(C(F)(F)F)N1
InChIInChI=1S/C14H9F3IN3O/c15-14(16,17)13(9-4-2-1-3-5-9)20-12(22)19-11-7-6-10(18)8-21(11)13/h1-8H,(H,20,22)
InChIKeyUKPPSJQWVKBDOZ-UHFFFAOYSA-N
MW419.14 g/mol
LogP3.67
Rot. Bonds1

About 7-iodo-4-phenyl-4-(trifluoromethyl)-3H-pyrido[1,2-a][1,3,5]triazin-2-one

7-iodo-4-phenyl-4-(trifluoromethyl)-3H-pyrido[1,2-a][1,3,5]triazin-2-one (PubChem CID 4829295) has the molecular formula C14H9F3IN3O and a molecular weight of 419.14 g/mol. Its IUPAC name is 7-iodo-4-phenyl-4-(trifluoromethyl)-3H-pyrido[1,2-a][1,3,5]triazin-2-one.

Molecular Properties

Compound Name7-iodo-4-phenyl-4-(trifluoromethyl)-3H-pyrido[1,2-a][1,3,5]triazin-2-one
PubChem CID4829295
Molecular FormulaC14H9F3IN3O
Molecular Weight419.14 g/mol
Exact Mass418.97
IUPAC Name7-iodo-4-phenyl-4-(trifluoromethyl)-3H-pyrido[1,2-a][1,3,5]triazin-2-one
SMILESO=C1N=C2C=CC(I)=CN2C(c2ccccc2)(C(F)(F)F)N1
InChIInChI=1S/C14H9F3IN3O/c15-14(16,17)13(9-4-2-1-3-5-9)20-12(22)19-11-7-6-10(18)8-21(11)13/h1-8H,(H,20,22)
InChIKeyUKPPSJQWVKBDOZ-UHFFFAOYSA-N
XLogP3.67
TPSA44.70 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.14
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 7-iodo-4-phenyl-4-(trifluoromethyl)-3H-pyrido[1,2-a][1,3,5]triazin-2-one 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 7-iodo-4-phenyl-4-(trifluoromethyl)-3H-pyrido[1,2-a][1,3,5]triazin-2-one?
The IUPAC name of 7-iodo-4-phenyl-4-(trifluoromethyl)-3H-pyrido[1,2-a][1,3,5]triazin-2-one (CID 4829295) is 7-iodo-4-phenyl-4-(trifluoromethyl)-3H-pyrido[1,2-a][1,3,5]triazin-2-one.
What is the SMILES notation for 7-iodo-4-phenyl-4-(trifluoromethyl)-3H-pyrido[1,2-a][1,3,5]triazin-2-one?
The canonical SMILES for 7-iodo-4-phenyl-4-(trifluoromethyl)-3H-pyrido[1,2-a][1,3,5]triazin-2-one is O=C1N=C2C=CC(I)=CN2C(c2ccccc2)(C(F)(F)F)N1.
What is the InChIKey of 7-iodo-4-phenyl-4-(trifluoromethyl)-3H-pyrido[1,2-a][1,3,5]triazin-2-one?
The InChIKey is UKPPSJQWVKBDOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9F3IN3O/c15-14(16,17)13(9-4-2-1-3-5-9)20-12(22)19-11-7-6-10(18)8-21(11)13/h1-8H,(H,20,22).
What are the key properties of 7-iodo-4-phenyl-4-(trifluoromethyl)-3H-pyrido[1,2-a][1,3,5]triazin-2-one?
7-iodo-4-phenyl-4-(trifluoromethyl)-3H-pyrido[1,2-a][1,3,5]triazin-2-one has a molecular weight of 419.14 g/mol, XLogP of 3.67, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-iodo-4-phenyl-4-(trifluoromethyl)-3H-pyrido[1,2-a][1,3,5]triazin-2-one is sourced from PubChem (CID 4829295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).