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

C16H11F3N4O — CID 135658985

IUPAC6-phenyl-3-[4-(trifluoromethyl)anilino]-4H-1,2,4-triazin-5-one
SMILESO=c1[nH]c(Nc2ccc(C(F)(F)F)cc2)nnc1-c1ccccc1
InChIInChI=1S/C16H11F3N4O/c17-16(18,19)11-6-8-12(9-7-11)20-15-21-14(24)13(22-23-15)10-4-2-1-3-5-10/h1-9H,(H2,20,21,23,24)
InChIKeyXSFMBAQIMOTAIX-UHFFFAOYSA-N
MW332.29 g/mol
LogP3.59
Rot. Bonds3

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

6-phenyl-3-[4-(trifluoromethyl)anilino]-4H-1,2,4-triazin-5-one (PubChem CID 135658985) has the molecular formula C16H11F3N4O and a molecular weight of 332.29 g/mol. Its IUPAC name is 6-phenyl-3-[4-(trifluoromethyl)anilino]-4H-1,2,4-triazin-5-one.

Molecular Properties

Compound Name6-phenyl-3-[4-(trifluoromethyl)anilino]-4H-1,2,4-triazin-5-one
PubChem CID135658985
Molecular FormulaC16H11F3N4O
Molecular Weight332.29 g/mol
Exact Mass332.09
IUPAC Name6-phenyl-3-[4-(trifluoromethyl)anilino]-4H-1,2,4-triazin-5-one
SMILESO=c1[nH]c(Nc2ccc(C(F)(F)F)cc2)nnc1-c1ccccc1
InChIInChI=1S/C16H11F3N4O/c17-16(18,19)11-6-8-12(9-7-11)20-15-21-14(24)13(22-23-15)10-4-2-1-3-5-10/h1-9H,(H2,20,21,23,24)
InChIKeyXSFMBAQIMOTAIX-UHFFFAOYSA-N
XLogP3.59
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.29
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-(4-aminoanilino)-6-phenyl-4H-1,2,4-triazin-5-one
CID 135882629
3-(3-chloro-4-fluoroanilino)-6-phenyl-4H-1,2,4-triazin-5-one
CID 135713736
3-(3,5-dichloroanilino)-6-phenyl-4H-1,2,4-triazin-5-one
CID 135561276
6-(4-methoxyphenyl)-3-[3-(trifluoromethyl)anilino]-4H-1,2,4-triazin-5-one
CID 136778620
3-(2,5-difluoroanilino)-6-phenyl-4H-1,2,4-triazin-5-one
CID 136779310
6-phenyl-3-[4-(4-propylpiperazin-1-yl)anilino]-4H-1,2,4-triazin-5-one
CID 136779454
3-phenyl-N-[4-(trifluoromethyl)phenyl]-1H-indazol-6-amine
CID 10215490
3-(4-phenoxyanilino)-6-thiophen-2-yl-4H-1,2,4-triazin-5-one
CID 136779061
6-phenyl-3-[2-(2-phenylpropylidene)hydrazinyl]-4H-1,2,4-triazin-5-one
CID 135530273
methyl 4-[[6-(4-methylphenyl)-5-oxo-4H-1,2,4-triazin-3-yl]amino]benzoate
CID 135634741
3-[2-(methylamino)ethylamino]-6-phenyl-4H-1,2,4-triazin-5-one
CID 136920355
3-[(2Z)-2-[(2-hydroxyphenyl)methylidene]hydrazinyl]-6-phenyl-4H-1,2,4-triazin-5-one
CID 136672419

Frequently Asked Questions

What is the IUPAC name of 6-phenyl-3-[4-(trifluoromethyl)anilino]-4H-1,2,4-triazin-5-one?
The IUPAC name of 6-phenyl-3-[4-(trifluoromethyl)anilino]-4H-1,2,4-triazin-5-one (CID 135658985) is 6-phenyl-3-[4-(trifluoromethyl)anilino]-4H-1,2,4-triazin-5-one.
What is the SMILES notation for 6-phenyl-3-[4-(trifluoromethyl)anilino]-4H-1,2,4-triazin-5-one?
The canonical SMILES for 6-phenyl-3-[4-(trifluoromethyl)anilino]-4H-1,2,4-triazin-5-one is O=c1[nH]c(Nc2ccc(C(F)(F)F)cc2)nnc1-c1ccccc1.
What is the InChIKey of 6-phenyl-3-[4-(trifluoromethyl)anilino]-4H-1,2,4-triazin-5-one?
The InChIKey is XSFMBAQIMOTAIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11F3N4O/c17-16(18,19)11-6-8-12(9-7-11)20-15-21-14(24)13(22-23-15)10-4-2-1-3-5-10/h1-9H,(H2,20,21,23,24).
What are the key properties of 6-phenyl-3-[4-(trifluoromethyl)anilino]-4H-1,2,4-triazin-5-one?
6-phenyl-3-[4-(trifluoromethyl)anilino]-4H-1,2,4-triazin-5-one has a molecular weight of 332.29 g/mol, XLogP of 3.59, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-phenyl-3-[4-(trifluoromethyl)anilino]-4H-1,2,4-triazin-5-one is sourced from PubChem (CID 135658985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).