3-(2,5-difluoroanilino)-6-(4-methoxyphenyl)-4H-1,2,4-triazin-5-one

C16H12F2N4O2 — CID 136779313

IUPAC3-(2,5-difluoroanilino)-6-(4-methoxyphenyl)-4H-1,2,4-triazin-5-one
SMILESCOc1ccc(-c2nnc(Nc3cc(F)ccc3F)[nH]c2=O)cc1
InChIInChI=1S/C16H12F2N4O2/c1-24-11-5-2-9(3-6-11)14-15(23)20-16(22-21-14)19-13-8-10(17)4-7-12(13)18/h2-8H,1H3,(H2,19,20,22,23)
InChIKeyCLSNHSDUNPJJJP-UHFFFAOYSA-N
MW330.29 g/mol
LogP2.86
Rot. Bonds4

About 3-(2,5-difluoroanilino)-6-(4-methoxyphenyl)-4H-1,2,4-triazin-5-one

3-(2,5-difluoroanilino)-6-(4-methoxyphenyl)-4H-1,2,4-triazin-5-one (PubChem CID 136779313) has the molecular formula C16H12F2N4O2 and a molecular weight of 330.29 g/mol. Its IUPAC name is 3-(2,5-difluoroanilino)-6-(4-methoxyphenyl)-4H-1,2,4-triazin-5-one.

Molecular Properties

Compound Name3-(2,5-difluoroanilino)-6-(4-methoxyphenyl)-4H-1,2,4-triazin-5-one
PubChem CID136779313
Molecular FormulaC16H12F2N4O2
Molecular Weight330.29 g/mol
Exact Mass330.09
IUPAC Name3-(2,5-difluoroanilino)-6-(4-methoxyphenyl)-4H-1,2,4-triazin-5-one
SMILESCOc1ccc(-c2nnc(Nc3cc(F)ccc3F)[nH]c2=O)cc1
InChIInChI=1S/C16H12F2N4O2/c1-24-11-5-2-9(3-6-11)14-15(23)20-16(22-21-14)19-13-8-10(17)4-7-12(13)18/h2-8H,1H3,(H2,19,20,22,23)
InChIKeyCLSNHSDUNPJJJP-UHFFFAOYSA-N
XLogP2.86
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.29
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

6-(4-methoxyphenyl)-3-[3-(trifluoromethyl)anilino]-4H-1,2,4-triazin-5-one
CID 136778620
3-(butylamino)-6-(4-methoxyphenyl)-4H-1,2,4-triazin-5-one
CID 136779808
6-(4-methoxyphenyl)-3-(3-methylbutylamino)-4H-1,2,4-triazin-5-one
CID 136780374
3-[3-(dimethylamino)propylamino]-6-(4-methoxyphenyl)-4H-1,2,4-triazin-5-one
CID 136779950
6-(4-methoxyphenyl)-3-[(2E)-2-[(3-methoxyphenyl)methylidene]hydrazinyl]-4H-1,2,4-triazin-5-one
CID 136789298
3-[2-(4-methoxyphenyl)ethylamino]-6-phenyl-4H-1,2,4-triazin-5-one
CID 135612014
N-(4-fluorophenyl)-2-[[6-(4-methoxyphenyl)-5-oxo-4H-1,2,4-triazin-3-yl]sulfanyl]acetamide
CID 135889610
3-[(2E)-2-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]hydrazinyl]-6-(4-methoxyphenyl)-4H-1,2,4-triazin-5-one
CID 136789163
3-(2,5-difluoroanilino)-6-(furan-2-ylmethyl)-4H-1,2,4-triazin-5-one
CID 136779320
3-(2,4-dimethoxyanilino)-6-methyl-4H-1,2,4-triazin-5-one
CID 135412294
3-(3-chloro-4-fluoroanilino)-6-phenyl-4H-1,2,4-triazin-5-one
CID 135713736
3-[(2E)-2-[(5-bromo-2-methoxyphenyl)methylidene]hydrazinyl]-6-(4-methoxyphenyl)-4H-1,2,4-triazin-5-one
CID 136789165

Frequently Asked Questions

What is the IUPAC name of 3-(2,5-difluoroanilino)-6-(4-methoxyphenyl)-4H-1,2,4-triazin-5-one?
The IUPAC name of 3-(2,5-difluoroanilino)-6-(4-methoxyphenyl)-4H-1,2,4-triazin-5-one (CID 136779313) is 3-(2,5-difluoroanilino)-6-(4-methoxyphenyl)-4H-1,2,4-triazin-5-one.
What is the SMILES notation for 3-(2,5-difluoroanilino)-6-(4-methoxyphenyl)-4H-1,2,4-triazin-5-one?
The canonical SMILES for 3-(2,5-difluoroanilino)-6-(4-methoxyphenyl)-4H-1,2,4-triazin-5-one is COc1ccc(-c2nnc(Nc3cc(F)ccc3F)[nH]c2=O)cc1.
What is the InChIKey of 3-(2,5-difluoroanilino)-6-(4-methoxyphenyl)-4H-1,2,4-triazin-5-one?
The InChIKey is CLSNHSDUNPJJJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12F2N4O2/c1-24-11-5-2-9(3-6-11)14-15(23)20-16(22-21-14)19-13-8-10(17)4-7-12(13)18/h2-8H,1H3,(H2,19,20,22,23).
What are the key properties of 3-(2,5-difluoroanilino)-6-(4-methoxyphenyl)-4H-1,2,4-triazin-5-one?
3-(2,5-difluoroanilino)-6-(4-methoxyphenyl)-4H-1,2,4-triazin-5-one has a molecular weight of 330.29 g/mol, XLogP of 2.86, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,5-difluoroanilino)-6-(4-methoxyphenyl)-4H-1,2,4-triazin-5-one is sourced from PubChem (CID 136779313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).