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

C15H12F3N3O — CID 3094816

IUPAC4-(4-methylphenyl)-4-(trifluoromethyl)-3H-pyrido[1,2-a][1,3,5]triazin-2-one
SMILESCc1ccc(C2(C(F)(F)F)NC(=O)N=C3C=CC=CN32)cc1
InChIInChI=1S/C15H12F3N3O/c1-10-5-7-11(8-6-10)14(15(16,17)18)20-13(22)19-12-4-2-3-9-21(12)14/h2-9H,1H3,(H,20,22)
InChIKeyVDYPCMVDLJUBBK-UHFFFAOYSA-N
MW307.28 g/mol
LogP3.22
Rot. Bonds1

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

4-(4-methylphenyl)-4-(trifluoromethyl)-3H-pyrido[1,2-a][1,3,5]triazin-2-one (PubChem CID 3094816) has the molecular formula C15H12F3N3O and a molecular weight of 307.28 g/mol. Its IUPAC name is 4-(4-methylphenyl)-4-(trifluoromethyl)-3H-pyrido[1,2-a][1,3,5]triazin-2-one.

Molecular Properties

Compound Name4-(4-methylphenyl)-4-(trifluoromethyl)-3H-pyrido[1,2-a][1,3,5]triazin-2-one
PubChem CID3094816
Molecular FormulaC15H12F3N3O
Molecular Weight307.28 g/mol
Exact Mass307.09
IUPAC Name4-(4-methylphenyl)-4-(trifluoromethyl)-3H-pyrido[1,2-a][1,3,5]triazin-2-one
SMILESCc1ccc(C2(C(F)(F)F)NC(=O)N=C3C=CC=CN32)cc1
InChIInChI=1S/C15H12F3N3O/c1-10-5-7-11(8-6-10)14(15(16,17)18)20-13(22)19-12-4-2-3-9-21(12)14/h2-9H,1H3,(H,20,22)
InChIKeyVDYPCMVDLJUBBK-UHFFFAOYSA-N
XLogP3.22
TPSA44.70 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.28
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-(4-methylphenyl)-4-(trifluoromethyl)-3H-pyrido[1,2-a][1,3,5]triazin-2-one?
The IUPAC name of 4-(4-methylphenyl)-4-(trifluoromethyl)-3H-pyrido[1,2-a][1,3,5]triazin-2-one (CID 3094816) is 4-(4-methylphenyl)-4-(trifluoromethyl)-3H-pyrido[1,2-a][1,3,5]triazin-2-one.
What is the SMILES notation for 4-(4-methylphenyl)-4-(trifluoromethyl)-3H-pyrido[1,2-a][1,3,5]triazin-2-one?
The canonical SMILES for 4-(4-methylphenyl)-4-(trifluoromethyl)-3H-pyrido[1,2-a][1,3,5]triazin-2-one is Cc1ccc(C2(C(F)(F)F)NC(=O)N=C3C=CC=CN32)cc1.
What is the InChIKey of 4-(4-methylphenyl)-4-(trifluoromethyl)-3H-pyrido[1,2-a][1,3,5]triazin-2-one?
The InChIKey is VDYPCMVDLJUBBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12F3N3O/c1-10-5-7-11(8-6-10)14(15(16,17)18)20-13(22)19-12-4-2-3-9-21(12)14/h2-9H,1H3,(H,20,22).
What are the key properties of 4-(4-methylphenyl)-4-(trifluoromethyl)-3H-pyrido[1,2-a][1,3,5]triazin-2-one?
4-(4-methylphenyl)-4-(trifluoromethyl)-3H-pyrido[1,2-a][1,3,5]triazin-2-one has a molecular weight of 307.28 g/mol, XLogP of 3.22, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methylphenyl)-4-(trifluoromethyl)-3H-pyrido[1,2-a][1,3,5]triazin-2-one is sourced from PubChem (CID 3094816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).