2-phenyl-2-(trifluoromethyl)-3H-pyrido[1,2-a][1,3,5]triazine-4-thione

C14H10F3N3S — CID 3404374

IUPAC2-phenyl-2-(trifluoromethyl)-3H-pyrido[1,2-a][1,3,5]triazine-4-thione
SMILESFC(F)(F)C1(c2ccccc2)N=C2C=CC=CN2C(=S)N1
InChIInChI=1S/C14H10F3N3S/c15-14(16,17)13(10-6-2-1-3-7-10)18-11-8-4-5-9-20(11)12(21)19-13/h1-9H,(H,19,21)
InChIKeyZFZSLZWIGVGMHY-UHFFFAOYSA-N
MW309.32 g/mol
LogP3.07
Rot. Bonds1

About 2-phenyl-2-(trifluoromethyl)-3H-pyrido[1,2-a][1,3,5]triazine-4-thione

2-phenyl-2-(trifluoromethyl)-3H-pyrido[1,2-a][1,3,5]triazine-4-thione (PubChem CID 3404374) has the molecular formula C14H10F3N3S and a molecular weight of 309.32 g/mol. Its IUPAC name is 2-phenyl-2-(trifluoromethyl)-3H-pyrido[1,2-a][1,3,5]triazine-4-thione.

Molecular Properties

Compound Name2-phenyl-2-(trifluoromethyl)-3H-pyrido[1,2-a][1,3,5]triazine-4-thione
PubChem CID3404374
Molecular FormulaC14H10F3N3S
Molecular Weight309.32 g/mol
Exact Mass309.05
IUPAC Name2-phenyl-2-(trifluoromethyl)-3H-pyrido[1,2-a][1,3,5]triazine-4-thione
SMILESFC(F)(F)C1(c2ccccc2)N=C2C=CC=CN2C(=S)N1
InChIInChI=1S/C14H10F3N3S/c15-14(16,17)13(10-6-2-1-3-7-10)18-11-8-4-5-9-20(11)12(21)19-13/h1-9H,(H,19,21)
InChIKeyZFZSLZWIGVGMHY-UHFFFAOYSA-N
XLogP3.07
TPSA27.63 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.32
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-phenyl-2-(trifluoromethyl)-3H-pyrido[1,2-a][1,3,5]triazine-4-thione?
The IUPAC name of 2-phenyl-2-(trifluoromethyl)-3H-pyrido[1,2-a][1,3,5]triazine-4-thione (CID 3404374) is 2-phenyl-2-(trifluoromethyl)-3H-pyrido[1,2-a][1,3,5]triazine-4-thione.
What is the SMILES notation for 2-phenyl-2-(trifluoromethyl)-3H-pyrido[1,2-a][1,3,5]triazine-4-thione?
The canonical SMILES for 2-phenyl-2-(trifluoromethyl)-3H-pyrido[1,2-a][1,3,5]triazine-4-thione is FC(F)(F)C1(c2ccccc2)N=C2C=CC=CN2C(=S)N1.
What is the InChIKey of 2-phenyl-2-(trifluoromethyl)-3H-pyrido[1,2-a][1,3,5]triazine-4-thione?
The InChIKey is ZFZSLZWIGVGMHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10F3N3S/c15-14(16,17)13(10-6-2-1-3-7-10)18-11-8-4-5-9-20(11)12(21)19-13/h1-9H,(H,19,21).
What are the key properties of 2-phenyl-2-(trifluoromethyl)-3H-pyrido[1,2-a][1,3,5]triazine-4-thione?
2-phenyl-2-(trifluoromethyl)-3H-pyrido[1,2-a][1,3,5]triazine-4-thione has a molecular weight of 309.32 g/mol, XLogP of 3.07, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenyl-2-(trifluoromethyl)-3H-pyrido[1,2-a][1,3,5]triazine-4-thione is sourced from PubChem (CID 3404374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).