3-[4-pyridin-4-yl-3-(trifluoromethyl)phenyl]-2,5-dihydro-1H-1,2,4-triazin-6-one

C15H11F3N4O — CID 154663848

IUPAC3-[4-pyridin-4-yl-3-(trifluoromethyl)phenyl]-2,5-dihydro-1H-1,2,4-triazin-6-one
SMILESO=C1CN=C(c2ccc(-c3ccncc3)c(C(F)(F)F)c2)NN1
InChIInChI=1S/C15H11F3N4O/c16-15(17,18)12-7-10(14-20-8-13(23)21-22-14)1-2-11(12)9-3-5-19-6-4-9/h1-7H,8H2,(H,20,22)(H,21,23)
InChIKeyODNWFLDPBLOCJL-UHFFFAOYSA-N
MW320.27 g/mol
LogP2.15
Rot. Bonds2

About 3-[4-pyridin-4-yl-3-(trifluoromethyl)phenyl]-2,5-dihydro-1H-1,2,4-triazin-6-one

3-[4-pyridin-4-yl-3-(trifluoromethyl)phenyl]-2,5-dihydro-1H-1,2,4-triazin-6-one (PubChem CID 154663848) has the molecular formula C15H11F3N4O and a molecular weight of 320.27 g/mol. Its IUPAC name is 3-[4-pyridin-4-yl-3-(trifluoromethyl)phenyl]-2,5-dihydro-1H-1,2,4-triazin-6-one.

Molecular Properties

Compound Name3-[4-pyridin-4-yl-3-(trifluoromethyl)phenyl]-2,5-dihydro-1H-1,2,4-triazin-6-one
PubChem CID154663848
Molecular FormulaC15H11F3N4O
Molecular Weight320.27 g/mol
Exact Mass320.09
IUPAC Name3-[4-pyridin-4-yl-3-(trifluoromethyl)phenyl]-2,5-dihydro-1H-1,2,4-triazin-6-one
SMILESO=C1CN=C(c2ccc(-c3ccncc3)c(C(F)(F)F)c2)NN1
InChIInChI=1S/C15H11F3N4O/c16-15(17,18)12-7-10(14-20-8-13(23)21-22-14)1-2-11(12)9-3-5-19-6-4-9/h1-7H,8H2,(H,20,22)(H,21,23)
InChIKeyODNWFLDPBLOCJL-UHFFFAOYSA-N
XLogP2.15
TPSA66.38 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.27
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[4-(3-fluoro-4-methylphenyl)-3-(trifluoromethyl)phenyl]-2,5-dihydro-1H-1,2,4-triazin-6-one
CID 154663952
3-[4-(trifluoromethyl)phenyl]-2,5-dihydro-1H-1,2,4-triazin-6-one
CID 13365866
3-[4-(2-methylprop-1-enyl)-3-(trifluoromethyl)phenyl]-2,5-dihydro-1H-1,2,4-triazin-6-one
CID 154663958
3-[3-(trifluoromethyl)phenyl]-2,5-dihydro-1H-1,2,4-triazin-6-one
CID 13365874
(5S)-5-methyl-6-[4-pyridin-4-yl-3-(trifluoromethyl)phenyl]-4,5-dihydro-2H-1,2,4-triazin-3-one
CID 154663990
3-(3,5-dichlorophenyl)-2,5-dihydro-1H-1,2,4-triazin-6-one
CID 68959507
3-(3-chloro-4-hydroxyphenyl)-2,5-dihydro-1H-1,2,4-triazin-6-one
CID 136821930
3-(trifluoromethyl)-4-[4-(trifluoromethyl)phenyl]pyridine
CID 174650636
4-[4-(trifluoromethyl)-3-pyridinyl]benzaldehyde
CID 102708678
5-pyridin-4-yl-7-(trifluoromethyl)-1H-indole-2,3-dione
CID 154705267
3-(furan-3-yl)-2,5-dihydro-1H-1,2,4-triazin-6-one
CID 71411411
2-(3-fluoro-4-methylphenyl)-1,4-dihydroimidazol-5-one
CID 106951898

Frequently Asked Questions

What is the IUPAC name of 3-[4-pyridin-4-yl-3-(trifluoromethyl)phenyl]-2,5-dihydro-1H-1,2,4-triazin-6-one?
The IUPAC name of 3-[4-pyridin-4-yl-3-(trifluoromethyl)phenyl]-2,5-dihydro-1H-1,2,4-triazin-6-one (CID 154663848) is 3-[4-pyridin-4-yl-3-(trifluoromethyl)phenyl]-2,5-dihydro-1H-1,2,4-triazin-6-one.
What is the SMILES notation for 3-[4-pyridin-4-yl-3-(trifluoromethyl)phenyl]-2,5-dihydro-1H-1,2,4-triazin-6-one?
The canonical SMILES for 3-[4-pyridin-4-yl-3-(trifluoromethyl)phenyl]-2,5-dihydro-1H-1,2,4-triazin-6-one is O=C1CN=C(c2ccc(-c3ccncc3)c(C(F)(F)F)c2)NN1.
What is the InChIKey of 3-[4-pyridin-4-yl-3-(trifluoromethyl)phenyl]-2,5-dihydro-1H-1,2,4-triazin-6-one?
The InChIKey is ODNWFLDPBLOCJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11F3N4O/c16-15(17,18)12-7-10(14-20-8-13(23)21-22-14)1-2-11(12)9-3-5-19-6-4-9/h1-7H,8H2,(H,20,22)(H,21,23).
What are the key properties of 3-[4-pyridin-4-yl-3-(trifluoromethyl)phenyl]-2,5-dihydro-1H-1,2,4-triazin-6-one?
3-[4-pyridin-4-yl-3-(trifluoromethyl)phenyl]-2,5-dihydro-1H-1,2,4-triazin-6-one has a molecular weight of 320.27 g/mol, XLogP of 2.15, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-pyridin-4-yl-3-(trifluoromethyl)phenyl]-2,5-dihydro-1H-1,2,4-triazin-6-one is sourced from PubChem (CID 154663848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).