1-[2-[3-(4-fluorophenyl)-1H-1,2,4-triazol-5-yl]-4-methylpiperazin-1-yl]-2-phenoxyethanone

C21H22FN5O2 — CID 68689004

IUPAC1-[2-[3-(4-fluorophenyl)-1H-1,2,4-triazol-5-yl]-4-methylpiperazin-1-yl]-2-phenoxyethanone
SMILESCN1CCN(C(=O)COc2ccccc2)C(c2nc(-c3ccc(F)cc3)n[nH]2)C1
InChIInChI=1S/C21H22FN5O2/c1-26-11-12-27(19(28)14-29-17-5-3-2-4-6-17)18(13-26)21-23-20(24-25-21)15-7-9-16(22)10-8-15/h2-10,18H,11-14H2,1H3,(H,23,24,25)
InChIKeyLOTMSOFQIXCTBI-UHFFFAOYSA-N
MW395.44 g/mol
LogP2.50
Rot. Bonds5

About 1-[2-[3-(4-fluorophenyl)-1H-1,2,4-triazol-5-yl]-4-methylpiperazin-1-yl]-2-phenoxyethanone

1-[2-[3-(4-fluorophenyl)-1H-1,2,4-triazol-5-yl]-4-methylpiperazin-1-yl]-2-phenoxyethanone (PubChem CID 68689004) has the molecular formula C21H22FN5O2 and a molecular weight of 395.44 g/mol. Its IUPAC name is 1-[2-[3-(4-fluorophenyl)-1H-1,2,4-triazol-5-yl]-4-methylpiperazin-1-yl]-2-phenoxyethanone.

Molecular Properties

Compound Name1-[2-[3-(4-fluorophenyl)-1H-1,2,4-triazol-5-yl]-4-methylpiperazin-1-yl]-2-phenoxyethanone
PubChem CID68689004
Molecular FormulaC21H22FN5O2
Molecular Weight395.44 g/mol
Exact Mass395.18
IUPAC Name1-[2-[3-(4-fluorophenyl)-1H-1,2,4-triazol-5-yl]-4-methylpiperazin-1-yl]-2-phenoxyethanone
SMILESCN1CCN(C(=O)COc2ccccc2)C(c2nc(-c3ccc(F)cc3)n[nH]2)C1
InChIInChI=1S/C21H22FN5O2/c1-26-11-12-27(19(28)14-29-17-5-3-2-4-6-17)18(13-26)21-23-20(24-25-21)15-7-9-16(22)10-8-15/h2-10,18H,11-14H2,1H3,(H,23,24,25)
InChIKeyLOTMSOFQIXCTBI-UHFFFAOYSA-N
XLogP2.50
TPSA74.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.44
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-[2-[3-(4-fluorophenyl)-1H-1,2,4-triazol-5-yl]-4-methylpiperazin-1-yl]-2-phenoxyethanone with MolForge

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Related Compounds

4-[5-[(2R)-4-methyl-1-(2-phenoxyacetyl)piperazin-2-yl]-1H-1,2,4-triazol-3-yl]benzoic acid
CID 68689267
1-[(2R)-2-[3-(4-fluorophenyl)-1H-1,2,4-triazol-5-yl]piperidin-1-yl]-2-phenoxyethanone
CID 68689661
1-[(2R)-2-[3-(3,5-difluorophenyl)-1H-1,2,4-triazol-5-yl]piperidin-1-yl]-2-phenoxyethanone
CID 68687172
1-[(2R)-2-[3-(3,4-dichlorophenyl)-1H-1,2,4-triazol-5-yl]piperidin-1-yl]-2-phenoxyethanone
CID 68688978
2-phenoxy-1-[2-(3-pyridin-3-yl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]ethanone
CID 68687362
1-(2,4-dimethylpiperazin-1-yl)-2-phenoxyethanone
CID 110707763
1-[(2R)-2-[3-(2,3-dihydro-1H-indol-6-yl)-1H-1,2,4-triazol-5-yl]piperidin-1-yl]-2-phenoxyethanone
CID 69263763
N-[3-[5-[(2R)-1-(2-phenoxyacetyl)piperazin-2-yl]-1H-1,2,4-triazol-3-yl]phenyl]acetamide
CID 69029082
N-[4-fluoro-3-[5-[1-(2-phenoxyacetyl)piperidin-2-yl]-1H-1,2,4-triazol-3-yl]phenyl]acetamide
CID 68687472
N-[[3-[5-[(2R)-1-(2-phenoxyacetyl)piperidin-2-yl]-1H-1,2,4-triazol-3-yl]phenyl]methyl]acetamide
CID 118738128
2-(3-acetylphenoxy)-1-(4-methyl-2-phenylpiperazin-1-yl)ethanone
CID 55394267
N-[3-[5-[(2R)-1-(2-phenoxyacetyl)piperazin-2-yl]-1H-1,2,4-triazol-3-yl]phenyl]methanesulfonamide
CID 69029065

Frequently Asked Questions

What is the IUPAC name of 1-[2-[3-(4-fluorophenyl)-1H-1,2,4-triazol-5-yl]-4-methylpiperazin-1-yl]-2-phenoxyethanone?
The IUPAC name of 1-[2-[3-(4-fluorophenyl)-1H-1,2,4-triazol-5-yl]-4-methylpiperazin-1-yl]-2-phenoxyethanone (CID 68689004) is 1-[2-[3-(4-fluorophenyl)-1H-1,2,4-triazol-5-yl]-4-methylpiperazin-1-yl]-2-phenoxyethanone.
What is the SMILES notation for 1-[2-[3-(4-fluorophenyl)-1H-1,2,4-triazol-5-yl]-4-methylpiperazin-1-yl]-2-phenoxyethanone?
The canonical SMILES for 1-[2-[3-(4-fluorophenyl)-1H-1,2,4-triazol-5-yl]-4-methylpiperazin-1-yl]-2-phenoxyethanone is CN1CCN(C(=O)COc2ccccc2)C(c2nc(-c3ccc(F)cc3)n[nH]2)C1.
What is the InChIKey of 1-[2-[3-(4-fluorophenyl)-1H-1,2,4-triazol-5-yl]-4-methylpiperazin-1-yl]-2-phenoxyethanone?
The InChIKey is LOTMSOFQIXCTBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FN5O2/c1-26-11-12-27(19(28)14-29-17-5-3-2-4-6-17)18(13-26)21-23-20(24-25-21)15-7-9-16(22)10-8-15/h2-10,18H,11-14H2,1H3,(H,23,24,25).
What are the key properties of 1-[2-[3-(4-fluorophenyl)-1H-1,2,4-triazol-5-yl]-4-methylpiperazin-1-yl]-2-phenoxyethanone?
1-[2-[3-(4-fluorophenyl)-1H-1,2,4-triazol-5-yl]-4-methylpiperazin-1-yl]-2-phenoxyethanone has a molecular weight of 395.44 g/mol, XLogP of 2.50, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[3-(4-fluorophenyl)-1H-1,2,4-triazol-5-yl]-4-methylpiperazin-1-yl]-2-phenoxyethanone is sourced from PubChem (CID 68689004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).