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

C15H17FN6O — CID 112946921

IUPAC1-[4-[3-(2-fluoroanilino)-1,2,4-triazin-5-yl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(c2cnnc(Nc3ccccc3F)n2)CC1
InChIInChI=1S/C15H17FN6O/c1-11(23)21-6-8-22(9-7-21)14-10-17-20-15(19-14)18-13-5-3-2-4-12(13)16/h2-5,10H,6-9H2,1H3,(H,18,19,20)
InChIKeyMETSDXZUPMJBDD-UHFFFAOYSA-N
MW316.34 g/mol
LogP1.42
Rot. Bonds3

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

1-[4-[3-(2-fluoroanilino)-1,2,4-triazin-5-yl]piperazin-1-yl]ethanone (PubChem CID 112946921) has the molecular formula C15H17FN6O and a molecular weight of 316.34 g/mol. Its IUPAC name is 1-[4-[3-(2-fluoroanilino)-1,2,4-triazin-5-yl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[3-(2-fluoroanilino)-1,2,4-triazin-5-yl]piperazin-1-yl]ethanone
PubChem CID112946921
Molecular FormulaC15H17FN6O
Molecular Weight316.34 g/mol
Exact Mass316.14
IUPAC Name1-[4-[3-(2-fluoroanilino)-1,2,4-triazin-5-yl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(c2cnnc(Nc3ccccc3F)n2)CC1
InChIInChI=1S/C15H17FN6O/c1-11(23)21-6-8-22(9-7-21)14-10-17-20-15(19-14)18-13-5-3-2-4-12(13)16/h2-5,10H,6-9H2,1H3,(H,18,19,20)
InChIKeyMETSDXZUPMJBDD-UHFFFAOYSA-N
XLogP1.42
TPSA74.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.34
LogP ≤ 51.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-[4-[3-[2-(trifluoromethyl)anilino]-1,2,4-triazin-5-yl]piperazin-1-yl]ethanone
CID 112946947
1-[4-[3-(2,3,4-trifluoroanilino)-1,2,4-triazin-5-yl]piperazin-1-yl]ethanone
CID 112946996
1-[4-[3-(2,3-dichloroanilino)-1,2,4-triazin-5-yl]piperazin-1-yl]ethanone
CID 112946987
1-[4-[3-(4-fluoroanilino)-1,2,4-triazin-5-yl]piperazin-1-yl]ethanone
CID 112946922
ethyl 2-[[5-(4-acetylpiperazin-1-yl)-1,2,4-triazin-3-yl]amino]benzoate
CID 112946991
1-[4-[3-(2,6-dichloroanilino)-1,2,4-triazin-5-yl]piperazin-1-yl]ethanone
CID 112946986
ethyl 4-[3-(2-ethylanilino)-1,2,4-triazin-5-yl]piperazine-1-carboxylate
CID 112957025
1-[4-[[5-(4-acetylpiperazin-1-yl)-1,2,4-triazin-3-yl]amino]phenyl]ethanone
CID 112946951
N-(2-ethylphenyl)-5-(4-phenylpiperazin-1-yl)-1,2,4-triazin-3-amine
CID 112955465
ethyl 4-[3-(2,3,4-trifluoroanilino)-1,2,4-triazin-5-yl]piperazine-1-carboxylate
CID 112957089
4-[3-(2-ethylanilino)-1,2,4-triazin-5-yl]piperazine-1-carbaldehyde
CID 112946563
N-(2,4-difluorophenyl)-5-[4-(2-fluorophenyl)piperazin-1-yl]-1,2,4-triazin-3-amine
CID 112957617

Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-(2-fluoroanilino)-1,2,4-triazin-5-yl]piperazin-1-yl]ethanone?
The IUPAC name of 1-[4-[3-(2-fluoroanilino)-1,2,4-triazin-5-yl]piperazin-1-yl]ethanone (CID 112946921) is 1-[4-[3-(2-fluoroanilino)-1,2,4-triazin-5-yl]piperazin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[3-(2-fluoroanilino)-1,2,4-triazin-5-yl]piperazin-1-yl]ethanone?
The canonical SMILES for 1-[4-[3-(2-fluoroanilino)-1,2,4-triazin-5-yl]piperazin-1-yl]ethanone is CC(=O)N1CCN(c2cnnc(Nc3ccccc3F)n2)CC1.
What is the InChIKey of 1-[4-[3-(2-fluoroanilino)-1,2,4-triazin-5-yl]piperazin-1-yl]ethanone?
The InChIKey is METSDXZUPMJBDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17FN6O/c1-11(23)21-6-8-22(9-7-21)14-10-17-20-15(19-14)18-13-5-3-2-4-12(13)16/h2-5,10H,6-9H2,1H3,(H,18,19,20).
What are the key properties of 1-[4-[3-(2-fluoroanilino)-1,2,4-triazin-5-yl]piperazin-1-yl]ethanone?
1-[4-[3-(2-fluoroanilino)-1,2,4-triazin-5-yl]piperazin-1-yl]ethanone has a molecular weight of 316.34 g/mol, XLogP of 1.42, 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-fluoroanilino)-1,2,4-triazin-5-yl]piperazin-1-yl]ethanone is sourced from PubChem (CID 112946921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).