1-[3-fluoro-4-[4-[(3-methyl-5-phenyl-1,2,4-triazol-1-yl)methyl]piperazin-1-yl]phenyl]ethanone

C22H24FN5O — CID 47093446

IUPAC1-[3-fluoro-4-[4-[(3-methyl-5-phenyl-1,2,4-triazol-1-yl)methyl]piperazin-1-yl]phenyl]ethanone
SMILESCC(=O)c1ccc(N2CCN(Cn3nc(C)nc3-c3ccccc3)CC2)c(F)c1
InChIInChI=1S/C22H24FN5O/c1-16(29)19-8-9-21(20(23)14-19)27-12-10-26(11-13-27)15-28-22(24-17(2)25-28)18-6-4-3-5-7-18/h3-9,14H,10-13,15H2,1-2H3
InChIKeyKFONPYDPEWBBGS-UHFFFAOYSA-N
MW393.47 g/mol
LogP3.37
Rot. Bonds5

About 1-[3-fluoro-4-[4-[(3-methyl-5-phenyl-1,2,4-triazol-1-yl)methyl]piperazin-1-yl]phenyl]ethanone

1-[3-fluoro-4-[4-[(3-methyl-5-phenyl-1,2,4-triazol-1-yl)methyl]piperazin-1-yl]phenyl]ethanone (PubChem CID 47093446) has the molecular formula C22H24FN5O and a molecular weight of 393.47 g/mol. Its IUPAC name is 1-[3-fluoro-4-[4-[(3-methyl-5-phenyl-1,2,4-triazol-1-yl)methyl]piperazin-1-yl]phenyl]ethanone.

Molecular Properties

Compound Name1-[3-fluoro-4-[4-[(3-methyl-5-phenyl-1,2,4-triazol-1-yl)methyl]piperazin-1-yl]phenyl]ethanone
PubChem CID47093446
Molecular FormulaC22H24FN5O
Molecular Weight393.47 g/mol
Exact Mass393.20
IUPAC Name1-[3-fluoro-4-[4-[(3-methyl-5-phenyl-1,2,4-triazol-1-yl)methyl]piperazin-1-yl]phenyl]ethanone
SMILESCC(=O)c1ccc(N2CCN(Cn3nc(C)nc3-c3ccccc3)CC2)c(F)c1
InChIInChI=1S/C22H24FN5O/c1-16(29)19-8-9-21(20(23)14-19)27-12-10-26(11-13-27)15-28-22(24-17(2)25-28)18-6-4-3-5-7-18/h3-9,14H,10-13,15H2,1-2H3
InChIKeyKFONPYDPEWBBGS-UHFFFAOYSA-N
XLogP3.37
TPSA54.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.47
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-[3-fluoro-4-[4-[(3-methyl-5-phenyl-1,2,4-triazol-1-yl)methyl]piperazin-1-yl]phenyl]ethanone with MolForge

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Related Compounds

2-[[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]methyl]-4-phenylphthalazin-1-one
CID 38955216
1-[3-fluoro-4-[4-[[4-(2-fluorophenyl)-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]piperazin-1-yl]phenyl]ethanone
CID 17487243
1-[3-fluoro-4-[4-(2-methyl-[1,2,4]triazolo[1,5-c]quinazolin-5-yl)piperazin-1-yl]phenyl]ethanone
CID 56553992
1-[3-fluoro-4-[4-[(2S)-2-hydroxy-2-phenylpropyl]piperazin-1-yl]phenyl]ethanone
CID 52518090
1-[3-fluoro-4-[4-(6-methyl-2-pyridinyl)piperazin-1-yl]phenyl]ethanone
CID 133313515
2-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide
CID 26383061
1-[4-[4-(1-benzyl-5-chloro-3-methylpyrazole-4-carbonyl)piperazin-1-yl]-3-fluorophenyl]ethanone
CID 26959582
1-[4-[4-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-3-fluorophenyl]ethanone
CID 26384049
4-(4-ethylpiperazin-1-yl)-3-fluorobenzoic acid
CID 28604489
1-[3-fluoro-4-[4-[[3-(hydroxymethyl)oxetan-3-yl]methyl]piperazin-1-yl]phenyl]ethanone
CID 111976551
3-[[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]methyl]-4-pyridin-2-yl-1,3-thiazol-2-one
CID 56539245
1-[3-fluoro-4-[4-(2-nitrophenyl)piperazin-1-yl]phenyl]ethanone
CID 26447855

Frequently Asked Questions

What is the IUPAC name of 1-[3-fluoro-4-[4-[(3-methyl-5-phenyl-1,2,4-triazol-1-yl)methyl]piperazin-1-yl]phenyl]ethanone?
The IUPAC name of 1-[3-fluoro-4-[4-[(3-methyl-5-phenyl-1,2,4-triazol-1-yl)methyl]piperazin-1-yl]phenyl]ethanone (CID 47093446) is 1-[3-fluoro-4-[4-[(3-methyl-5-phenyl-1,2,4-triazol-1-yl)methyl]piperazin-1-yl]phenyl]ethanone.
What is the SMILES notation for 1-[3-fluoro-4-[4-[(3-methyl-5-phenyl-1,2,4-triazol-1-yl)methyl]piperazin-1-yl]phenyl]ethanone?
The canonical SMILES for 1-[3-fluoro-4-[4-[(3-methyl-5-phenyl-1,2,4-triazol-1-yl)methyl]piperazin-1-yl]phenyl]ethanone is CC(=O)c1ccc(N2CCN(Cn3nc(C)nc3-c3ccccc3)CC2)c(F)c1.
What is the InChIKey of 1-[3-fluoro-4-[4-[(3-methyl-5-phenyl-1,2,4-triazol-1-yl)methyl]piperazin-1-yl]phenyl]ethanone?
The InChIKey is KFONPYDPEWBBGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24FN5O/c1-16(29)19-8-9-21(20(23)14-19)27-12-10-26(11-13-27)15-28-22(24-17(2)25-28)18-6-4-3-5-7-18/h3-9,14H,10-13,15H2,1-2H3.
What are the key properties of 1-[3-fluoro-4-[4-[(3-methyl-5-phenyl-1,2,4-triazol-1-yl)methyl]piperazin-1-yl]phenyl]ethanone?
1-[3-fluoro-4-[4-[(3-methyl-5-phenyl-1,2,4-triazol-1-yl)methyl]piperazin-1-yl]phenyl]ethanone has a molecular weight of 393.47 g/mol, XLogP of 3.37, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-fluoro-4-[4-[(3-methyl-5-phenyl-1,2,4-triazol-1-yl)methyl]piperazin-1-yl]phenyl]ethanone is sourced from PubChem (CID 47093446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).