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

C17H13F3N4O2 — CID 136778620

IUPAC6-(4-methoxyphenyl)-3-[3-(trifluoromethyl)anilino]-4H-1,2,4-triazin-5-one
SMILESCOc1ccc(-c2nnc(Nc3cccc(C(F)(F)F)c3)[nH]c2=O)cc1
InChIInChI=1S/C17H13F3N4O2/c1-26-13-7-5-10(6-8-13)14-15(25)22-16(24-23-14)21-12-4-2-3-11(9-12)17(18,19)20/h2-9H,1H3,(H2,21,22,24,25)
InChIKeySSVBGBOLAHKTDX-UHFFFAOYSA-N
MW362.31 g/mol
LogP3.60
Rot. Bonds4

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

6-(4-methoxyphenyl)-3-[3-(trifluoromethyl)anilino]-4H-1,2,4-triazin-5-one (PubChem CID 136778620) has the molecular formula C17H13F3N4O2 and a molecular weight of 362.31 g/mol. Its IUPAC name is 6-(4-methoxyphenyl)-3-[3-(trifluoromethyl)anilino]-4H-1,2,4-triazin-5-one.

Molecular Properties

Compound Name6-(4-methoxyphenyl)-3-[3-(trifluoromethyl)anilino]-4H-1,2,4-triazin-5-one
PubChem CID136778620
Molecular FormulaC17H13F3N4O2
Molecular Weight362.31 g/mol
Exact Mass362.10
IUPAC Name6-(4-methoxyphenyl)-3-[3-(trifluoromethyl)anilino]-4H-1,2,4-triazin-5-one
SMILESCOc1ccc(-c2nnc(Nc3cccc(C(F)(F)F)c3)[nH]c2=O)cc1
InChIInChI=1S/C17H13F3N4O2/c1-26-13-7-5-10(6-8-13)14-15(25)22-16(24-23-14)21-12-4-2-3-11(9-12)17(18,19)20/h2-9H,1H3,(H2,21,22,24,25)
InChIKeySSVBGBOLAHKTDX-UHFFFAOYSA-N
XLogP3.60
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.31
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

6-phenyl-3-[4-(trifluoromethyl)anilino]-4H-1,2,4-triazin-5-one
CID 135658985
3-(2,5-difluoroanilino)-6-(4-methoxyphenyl)-4H-1,2,4-triazin-5-one
CID 136779313
6-(4-methoxyphenyl)-3-[(2E)-2-[(3-methoxyphenyl)methylidene]hydrazinyl]-4H-1,2,4-triazin-5-one
CID 136789298
7-methyl-2-[3-(trifluoromethyl)anilino]-1H-purin-6-one
CID 135540601
1-ethyl-3-(4-methoxyphenyl)-4-[3-(trifluoromethyl)anilino]pyrrole-2,5-dione
CID 110592844
2-(4-methoxyphenyl)-N-[3-(trifluoromethyl)phenyl]quinolin-4-amine
CID 121284743
3-(butylamino)-6-(4-methoxyphenyl)-4H-1,2,4-triazin-5-one
CID 136779808
4-(4-methoxyphenyl)-2-[4-(trifluoromethyl)anilino]-1H-pyrimidin-6-one
CID 136741173
2-[3-(trifluoromethyl)anilino]-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one
CID 136741458
4-methoxy-N-[6-[3-(trifluoromethyl)anilino]pyridazin-3-yl]benzamide
CID 113048972
2-[[6-(4-methoxyphenyl)-5-oxo-4H-1,2,4-triazin-3-yl]sulfanyl]-N-[4-(trifluoromethyl)phenyl]acetamide
CID 135858547
6-(4-methoxyphenyl)-3-(3-methylbutylamino)-4H-1,2,4-triazin-5-one
CID 136780374

Frequently Asked Questions

What is the IUPAC name of 6-(4-methoxyphenyl)-3-[3-(trifluoromethyl)anilino]-4H-1,2,4-triazin-5-one?
The IUPAC name of 6-(4-methoxyphenyl)-3-[3-(trifluoromethyl)anilino]-4H-1,2,4-triazin-5-one (CID 136778620) is 6-(4-methoxyphenyl)-3-[3-(trifluoromethyl)anilino]-4H-1,2,4-triazin-5-one.
What is the SMILES notation for 6-(4-methoxyphenyl)-3-[3-(trifluoromethyl)anilino]-4H-1,2,4-triazin-5-one?
The canonical SMILES for 6-(4-methoxyphenyl)-3-[3-(trifluoromethyl)anilino]-4H-1,2,4-triazin-5-one is COc1ccc(-c2nnc(Nc3cccc(C(F)(F)F)c3)[nH]c2=O)cc1.
What is the InChIKey of 6-(4-methoxyphenyl)-3-[3-(trifluoromethyl)anilino]-4H-1,2,4-triazin-5-one?
The InChIKey is SSVBGBOLAHKTDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13F3N4O2/c1-26-13-7-5-10(6-8-13)14-15(25)22-16(24-23-14)21-12-4-2-3-11(9-12)17(18,19)20/h2-9H,1H3,(H2,21,22,24,25).
What are the key properties of 6-(4-methoxyphenyl)-3-[3-(trifluoromethyl)anilino]-4H-1,2,4-triazin-5-one?
6-(4-methoxyphenyl)-3-[3-(trifluoromethyl)anilino]-4H-1,2,4-triazin-5-one has a molecular weight of 362.31 g/mol, XLogP of 3.60, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-methoxyphenyl)-3-[3-(trifluoromethyl)anilino]-4H-1,2,4-triazin-5-one is sourced from PubChem (CID 136778620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).