3-[4-(5-chloro-2-pyridinyl)-3-(trifluoromethyl)phenyl]-4-methyl-1,5-dihydro-1,2,4-triazin-6-one

C16H12ClF3N4O — CID 154663951

IUPAC3-[4-(5-chloro-2-pyridinyl)-3-(trifluoromethyl)phenyl]-4-methyl-1,5-dihydro-1,2,4-triazin-6-one
SMILESCN1CC(=O)NN=C1c1ccc(-c2ccc(Cl)cn2)c(C(F)(F)F)c1
InChIInChI=1S/C16H12ClF3N4O/c1-24-8-14(25)22-23-15(24)9-2-4-11(12(6-9)16(18,19)20)13-5-3-10(17)7-21-13/h2-7H,8H2,1H3,(H,22,25)
InChIKeyBCUHNFBWINSYGJ-UHFFFAOYSA-N
MW368.75 g/mol
LogP3.14
Rot. Bonds2

About 3-[4-(5-chloro-2-pyridinyl)-3-(trifluoromethyl)phenyl]-4-methyl-1,5-dihydro-1,2,4-triazin-6-one

3-[4-(5-chloro-2-pyridinyl)-3-(trifluoromethyl)phenyl]-4-methyl-1,5-dihydro-1,2,4-triazin-6-one (PubChem CID 154663951) has the molecular formula C16H12ClF3N4O and a molecular weight of 368.75 g/mol. Its IUPAC name is 3-[4-(5-chloro-2-pyridinyl)-3-(trifluoromethyl)phenyl]-4-methyl-1,5-dihydro-1,2,4-triazin-6-one.

Molecular Properties

Compound Name3-[4-(5-chloro-2-pyridinyl)-3-(trifluoromethyl)phenyl]-4-methyl-1,5-dihydro-1,2,4-triazin-6-one
PubChem CID154663951
Molecular FormulaC16H12ClF3N4O
Molecular Weight368.75 g/mol
Exact Mass368.07
IUPAC Name3-[4-(5-chloro-2-pyridinyl)-3-(trifluoromethyl)phenyl]-4-methyl-1,5-dihydro-1,2,4-triazin-6-one
SMILESCN1CC(=O)NN=C1c1ccc(-c2ccc(Cl)cn2)c(C(F)(F)F)c1
InChIInChI=1S/C16H12ClF3N4O/c1-24-8-14(25)22-23-15(24)9-2-4-11(12(6-9)16(18,19)20)13-5-3-10(17)7-21-13/h2-7H,8H2,1H3,(H,22,25)
InChIKeyBCUHNFBWINSYGJ-UHFFFAOYSA-N
XLogP3.14
TPSA57.59 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.75
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-[4-(5-chloro-2-pyridinyl)-3-(trifluoromethyl)phenyl]-4-methyl-1,5-dihydro-1,2,4-triazin-6-one with MolForge

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Related Compounds

3-[4-[(dimethylamino)methyl]-3-(trifluoromethyl)phenyl]-4-methyl-1,5-dihydro-1,2,4-triazin-6-one
CID 154663873
3-[4-(4,4-difluoropiperidin-1-yl)-3-(trifluoromethyl)phenyl]-4-methyl-1,5-dihydro-1,2,4-triazin-6-one
CID 154663846
3-[4-[(3S)-3-hydroxy-3-methylpyrrolidin-1-yl]-3-(trifluoromethyl)phenyl]-4-methyl-1,5-dihydro-1,2,4-triazin-6-one
CID 154663938
8-(trifluoromethyl)-3-azatricyclo[4.2.2.22,5]dodeca-1(8),2,4,6,9,11-hexaene
CID 173310828
3-[6-[2,4-bis(trifluoromethyl)phenyl]-3-pyridinyl]-5-bromo-2,6-dimethyl-1H-pyridin-4-one
CID 44529497
3-(3-methoxy-4-nitrophenyl)-4-methyl-1,5-dihydro-1,2,4-triazin-6-one
CID 110187666
3-[4-(3-fluoro-4-methylphenyl)-3-(trifluoromethyl)phenyl]-2,5-dihydro-1H-1,2,4-triazin-6-one
CID 154663952
3-[4-pyridin-4-yl-3-(trifluoromethyl)phenyl]-2,5-dihydro-1H-1,2,4-triazin-6-one
CID 154663848
2-[3-[3,5-bis(trifluoromethyl)phenyl]-2,4-difluorophenyl]-5-methylpyridine
CID 58239787
3-[4-methyl-3-(trifluoromethyl)phenyl]-4,5-dihydro-1H-pyridazin-6-one
CID 67154935
5-fluoro-2-[4-fluoro-3-(trifluoromethyl)phenyl]pyridine
CID 130181966
5-[4-chloro-2-(trifluoromethyl)phenyl]-1H-pyridin-2-one
CID 122358482

Frequently Asked Questions

What is the IUPAC name of 3-[4-(5-chloro-2-pyridinyl)-3-(trifluoromethyl)phenyl]-4-methyl-1,5-dihydro-1,2,4-triazin-6-one?
The IUPAC name of 3-[4-(5-chloro-2-pyridinyl)-3-(trifluoromethyl)phenyl]-4-methyl-1,5-dihydro-1,2,4-triazin-6-one (CID 154663951) is 3-[4-(5-chloro-2-pyridinyl)-3-(trifluoromethyl)phenyl]-4-methyl-1,5-dihydro-1,2,4-triazin-6-one.
What is the SMILES notation for 3-[4-(5-chloro-2-pyridinyl)-3-(trifluoromethyl)phenyl]-4-methyl-1,5-dihydro-1,2,4-triazin-6-one?
The canonical SMILES for 3-[4-(5-chloro-2-pyridinyl)-3-(trifluoromethyl)phenyl]-4-methyl-1,5-dihydro-1,2,4-triazin-6-one is CN1CC(=O)NN=C1c1ccc(-c2ccc(Cl)cn2)c(C(F)(F)F)c1.
What is the InChIKey of 3-[4-(5-chloro-2-pyridinyl)-3-(trifluoromethyl)phenyl]-4-methyl-1,5-dihydro-1,2,4-triazin-6-one?
The InChIKey is BCUHNFBWINSYGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClF3N4O/c1-24-8-14(25)22-23-15(24)9-2-4-11(12(6-9)16(18,19)20)13-5-3-10(17)7-21-13/h2-7H,8H2,1H3,(H,22,25).
What are the key properties of 3-[4-(5-chloro-2-pyridinyl)-3-(trifluoromethyl)phenyl]-4-methyl-1,5-dihydro-1,2,4-triazin-6-one?
3-[4-(5-chloro-2-pyridinyl)-3-(trifluoromethyl)phenyl]-4-methyl-1,5-dihydro-1,2,4-triazin-6-one has a molecular weight of 368.75 g/mol, XLogP of 3.14, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(5-chloro-2-pyridinyl)-3-(trifluoromethyl)phenyl]-4-methyl-1,5-dihydro-1,2,4-triazin-6-one is sourced from PubChem (CID 154663951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).