1-[4-[3-(2,3,4-trifluoroanilino)-1,2,4-triazin-5-yl]piperazin-1-yl]ethanone

C15H15F3N6O — CID 112946996

IUPAC1-[4-[3-(2,3,4-trifluoroanilino)-1,2,4-triazin-5-yl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(c2cnnc(Nc3ccc(F)c(F)c3F)n2)CC1
InChIInChI=1S/C15H15F3N6O/c1-9(25)23-4-6-24(7-5-23)12-8-19-22-15(21-12)20-11-3-2-10(16)13(17)14(11)18/h2-3,8H,4-7H2,1H3,(H,20,21,22)
InChIKeyDDTFYSDUXGPKIF-UHFFFAOYSA-N
MW352.32 g/mol
LogP1.70
Rot. Bonds3

About 1-[4-[3-(2,3,4-trifluoroanilino)-1,2,4-triazin-5-yl]piperazin-1-yl]ethanone

1-[4-[3-(2,3,4-trifluoroanilino)-1,2,4-triazin-5-yl]piperazin-1-yl]ethanone (PubChem CID 112946996) has the molecular formula C15H15F3N6O and a molecular weight of 352.32 g/mol. Its IUPAC name is 1-[4-[3-(2,3,4-trifluoroanilino)-1,2,4-triazin-5-yl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[3-(2,3,4-trifluoroanilino)-1,2,4-triazin-5-yl]piperazin-1-yl]ethanone
PubChem CID112946996
Molecular FormulaC15H15F3N6O
Molecular Weight352.32 g/mol
Exact Mass352.13
IUPAC Name1-[4-[3-(2,3,4-trifluoroanilino)-1,2,4-triazin-5-yl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(c2cnnc(Nc3ccc(F)c(F)c3F)n2)CC1
InChIInChI=1S/C15H15F3N6O/c1-9(25)23-4-6-24(7-5-23)12-8-19-22-15(21-12)20-11-3-2-10(16)13(17)14(11)18/h2-3,8H,4-7H2,1H3,(H,20,21,22)
InChIKeyDDTFYSDUXGPKIF-UHFFFAOYSA-N
XLogP1.70
TPSA74.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.32
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

ethyl 4-[3-(2,3,4-trifluoroanilino)-1,2,4-triazin-5-yl]piperazine-1-carboxylate
CID 112957089
1-[4-[3-(2-fluoroanilino)-1,2,4-triazin-5-yl]piperazin-1-yl]ethanone
CID 112946921
5-(4-methylpiperidin-1-yl)-N-(2,3,4-trifluorophenyl)-1,2,4-triazin-3-amine
CID 112942742
5-(4-pyrimidin-2-ylpiperazin-1-yl)-N-(2,3,4-trifluorophenyl)-1,2,4-triazin-3-amine
CID 112958097
1-[4-[3-(4-fluoroanilino)-1,2,4-triazin-5-yl]piperazin-1-yl]ethanone
CID 112946922
5-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-N-(2,3,4-trifluorophenyl)-1,2,4-triazin-3-amine
CID 112956574
1-[4-[3-[2-(trifluoromethyl)anilino]-1,2,4-triazin-5-yl]piperazin-1-yl]ethanone
CID 112946947
1-[4-[3-(2,6-dichloroanilino)-1,2,4-triazin-5-yl]piperazin-1-yl]ethanone
CID 112946986
1-[4-[3-(2,3-dichloroanilino)-1,2,4-triazin-5-yl]piperazin-1-yl]ethanone
CID 112946987
1-[4-[[5-(4-acetylpiperazin-1-yl)-1,2,4-triazin-3-yl]amino]phenyl]ethanone
CID 112946951
ethyl 2-[[5-(4-acetylpiperazin-1-yl)-1,2,4-triazin-3-yl]amino]benzoate
CID 112946991
ethyl 4-[3-(2-ethylanilino)-1,2,4-triazin-5-yl]piperazine-1-carboxylate
CID 112957025

Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-(2,3,4-trifluoroanilino)-1,2,4-triazin-5-yl]piperazin-1-yl]ethanone?
The IUPAC name of 1-[4-[3-(2,3,4-trifluoroanilino)-1,2,4-triazin-5-yl]piperazin-1-yl]ethanone (CID 112946996) is 1-[4-[3-(2,3,4-trifluoroanilino)-1,2,4-triazin-5-yl]piperazin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[3-(2,3,4-trifluoroanilino)-1,2,4-triazin-5-yl]piperazin-1-yl]ethanone?
The canonical SMILES for 1-[4-[3-(2,3,4-trifluoroanilino)-1,2,4-triazin-5-yl]piperazin-1-yl]ethanone is CC(=O)N1CCN(c2cnnc(Nc3ccc(F)c(F)c3F)n2)CC1.
What is the InChIKey of 1-[4-[3-(2,3,4-trifluoroanilino)-1,2,4-triazin-5-yl]piperazin-1-yl]ethanone?
The InChIKey is DDTFYSDUXGPKIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15F3N6O/c1-9(25)23-4-6-24(7-5-23)12-8-19-22-15(21-12)20-11-3-2-10(16)13(17)14(11)18/h2-3,8H,4-7H2,1H3,(H,20,21,22).
What are the key properties of 1-[4-[3-(2,3,4-trifluoroanilino)-1,2,4-triazin-5-yl]piperazin-1-yl]ethanone?
1-[4-[3-(2,3,4-trifluoroanilino)-1,2,4-triazin-5-yl]piperazin-1-yl]ethanone has a molecular weight of 352.32 g/mol, XLogP of 1.70, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3-(2,3,4-trifluoroanilino)-1,2,4-triazin-5-yl]piperazin-1-yl]ethanone is sourced from PubChem (CID 112946996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).