1-[4-[[3-[4-(4-fluorophenyl)piperazin-1-yl]-1,2,4-triazin-5-yl]amino]phenyl]ethanone

C21H21FN6O — CID 112955716

IUPAC1-[4-[[3-[4-(4-fluorophenyl)piperazin-1-yl]-1,2,4-triazin-5-yl]amino]phenyl]ethanone
SMILESCC(=O)c1ccc(Nc2cnnc(N3CCN(c4ccc(F)cc4)CC3)n2)cc1
InChIInChI=1S/C21H21FN6O/c1-15(29)16-2-6-18(7-3-16)24-20-14-23-26-21(25-20)28-12-10-27(11-13-28)19-8-4-17(22)5-9-19/h2-9,14H,10-13H2,1H3,(H,24,25,26)
InChIKeyDIYVJWSKJMFYLY-UHFFFAOYSA-N
MW392.44 g/mol
LogP3.28
Rot. Bonds5

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

1-[4-[[3-[4-(4-fluorophenyl)piperazin-1-yl]-1,2,4-triazin-5-yl]amino]phenyl]ethanone (PubChem CID 112955716) has the molecular formula C21H21FN6O and a molecular weight of 392.44 g/mol. Its IUPAC name is 1-[4-[[3-[4-(4-fluorophenyl)piperazin-1-yl]-1,2,4-triazin-5-yl]amino]phenyl]ethanone.

Molecular Properties

Compound Name1-[4-[[3-[4-(4-fluorophenyl)piperazin-1-yl]-1,2,4-triazin-5-yl]amino]phenyl]ethanone
PubChem CID112955716
Molecular FormulaC21H21FN6O
Molecular Weight392.44 g/mol
Exact Mass392.18
IUPAC Name1-[4-[[3-[4-(4-fluorophenyl)piperazin-1-yl]-1,2,4-triazin-5-yl]amino]phenyl]ethanone
SMILESCC(=O)c1ccc(Nc2cnnc(N3CCN(c4ccc(F)cc4)CC3)n2)cc1
InChIInChI=1S/C21H21FN6O/c1-15(29)16-2-6-18(7-3-16)24-20-14-23-26-21(25-20)28-12-10-27(11-13-28)19-8-4-17(22)5-9-19/h2-9,14H,10-13H2,1H3,(H,24,25,26)
InChIKeyDIYVJWSKJMFYLY-UHFFFAOYSA-N
XLogP3.28
TPSA74.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.44
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 1-[4-[[3-[4-(4-fluorophenyl)piperazin-1-yl]-1,2,4-triazin-5-yl]amino]phenyl]ethanone with MolForge

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Related Compounds

1-[4-[(3-piperidin-1-yl-1,2,4-triazin-5-yl)amino]phenyl]ethanone
CID 112942131
3-[4-(4-fluorophenyl)piperazin-1-yl]-N-phenyl-1,2,4-triazin-5-amine
CID 112955680
1-[4-[[6-[4-(4-fluorophenyl)piperazin-1-yl]pyrimidin-4-yl]amino]phenyl]ethanone
CID 112862340
[4-[5-(4-fluoroanilino)-1,2,4-triazin-3-yl]piperazin-1-yl]-(furan-2-yl)methanone
CID 112957824
N-phenyl-3-(4-phenylpiperazin-1-yl)-1,2,4-triazin-5-amine
CID 112955539
N-[4-[[3-(4-ethylpiperazin-1-yl)-1,2,4-triazin-5-yl]amino]phenyl]acetamide
CID 112946430
N-(4-chlorophenyl)-3-[4-(4-methoxyphenyl)piperazin-1-yl]-1,2,4-triazin-5-amine
CID 112961512
ethyl 4-[5-(4-methoxycarbonylanilino)-1,2,4-triazin-3-yl]piperazine-1-carboxylate
CID 112957164
N-(4-acetylphenyl)-2-[4-(4-fluorophenyl)piperazin-1-yl]acetamide
CID 1142120
3-(4-acetylanilino)-1-[4-(4-fluorophenyl)piperazin-1-yl]propan-1-one
CID 109027275
ethyl 4-[5-[4-(trifluoromethyl)anilino]-1,2,4-triazin-3-yl]piperazine-1-carboxylate
CID 112957157
ethyl 4-[5-(4-chloroanilino)-1,2,4-triazin-3-yl]piperazine-1-carboxylate
CID 112957135

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[3-[4-(4-fluorophenyl)piperazin-1-yl]-1,2,4-triazin-5-yl]amino]phenyl]ethanone?
The IUPAC name of 1-[4-[[3-[4-(4-fluorophenyl)piperazin-1-yl]-1,2,4-triazin-5-yl]amino]phenyl]ethanone (CID 112955716) is 1-[4-[[3-[4-(4-fluorophenyl)piperazin-1-yl]-1,2,4-triazin-5-yl]amino]phenyl]ethanone.
What is the SMILES notation for 1-[4-[[3-[4-(4-fluorophenyl)piperazin-1-yl]-1,2,4-triazin-5-yl]amino]phenyl]ethanone?
The canonical SMILES for 1-[4-[[3-[4-(4-fluorophenyl)piperazin-1-yl]-1,2,4-triazin-5-yl]amino]phenyl]ethanone is CC(=O)c1ccc(Nc2cnnc(N3CCN(c4ccc(F)cc4)CC3)n2)cc1.
What is the InChIKey of 1-[4-[[3-[4-(4-fluorophenyl)piperazin-1-yl]-1,2,4-triazin-5-yl]amino]phenyl]ethanone?
The InChIKey is DIYVJWSKJMFYLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN6O/c1-15(29)16-2-6-18(7-3-16)24-20-14-23-26-21(25-20)28-12-10-27(11-13-28)19-8-4-17(22)5-9-19/h2-9,14H,10-13H2,1H3,(H,24,25,26).
What are the key properties of 1-[4-[[3-[4-(4-fluorophenyl)piperazin-1-yl]-1,2,4-triazin-5-yl]amino]phenyl]ethanone?
1-[4-[[3-[4-(4-fluorophenyl)piperazin-1-yl]-1,2,4-triazin-5-yl]amino]phenyl]ethanone has a molecular weight of 392.44 g/mol, XLogP of 3.28, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[3-[4-(4-fluorophenyl)piperazin-1-yl]-1,2,4-triazin-5-yl]amino]phenyl]ethanone is sourced from PubChem (CID 112955716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).