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

C16H20FN5O2 — CID 56809976

IUPAC1-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]-2-(1,2,4-triazol-1-yl)ethanone
SMILESCOc1ccc(CN2CCN(C(=O)Cn3cncn3)CC2)cc1F
InChIInChI=1S/C16H20FN5O2/c1-24-15-3-2-13(8-14(15)17)9-20-4-6-21(7-5-20)16(23)10-22-12-18-11-19-22/h2-3,8,11-12H,4-7,9-10H2,1H3
InChIKeyYIZLFHKEANZNSV-UHFFFAOYSA-N
MW333.37 g/mol
LogP0.77
Rot. Bonds5

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

1-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]-2-(1,2,4-triazol-1-yl)ethanone (PubChem CID 56809976) has the molecular formula C16H20FN5O2 and a molecular weight of 333.37 g/mol. Its IUPAC name is 1-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]-2-(1,2,4-triazol-1-yl)ethanone.

Molecular Properties

Compound Name1-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]-2-(1,2,4-triazol-1-yl)ethanone
PubChem CID56809976
Molecular FormulaC16H20FN5O2
Molecular Weight333.37 g/mol
Exact Mass333.16
IUPAC Name1-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]-2-(1,2,4-triazol-1-yl)ethanone
SMILESCOc1ccc(CN2CCN(C(=O)Cn3cncn3)CC2)cc1F
InChIInChI=1S/C16H20FN5O2/c1-24-15-3-2-13(8-14(15)17)9-20-4-6-21(7-5-20)16(23)10-22-12-18-11-19-22/h2-3,8,11-12H,4-7,9-10H2,1H3
InChIKeyYIZLFHKEANZNSV-UHFFFAOYSA-N
XLogP0.77
TPSA63.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.37
LogP ≤ 50.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

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Related Compounds

2-(4-chlorophenyl)-1-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]ethanone
CID 110399355
[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]-pyridin-4-ylmethanone
CID 51189808
1-(4-benzylpiperazin-1-yl)-2-(3-fluoro-4-methoxyphenyl)ethanone
CID 110766994
(2,6-dimethoxyphenyl)-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]methanone
CID 110399351
cyclopropyl-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]methanone
CID 110399346
2-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-1-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]ethanone
CID 9471593
3-[2-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]-2-oxoethyl]-5-thiophen-2-yl-1,3,4-oxadiazol-2-one
CID 39457425
[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]-[4-(piperidin-1-ylmethyl)phenyl]methanone
CID 18115984
(2,5-dimethoxyphenyl)-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]methanone
CID 18115973
4-[[4-[2-(3-fluoro-4-methoxyphenyl)acetyl]piperazin-1-yl]methyl]benzonitrile
CID 17490595
5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-2-yl-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]methanone
CID 167752087
3-[4-(difluoromethoxy)phenyl]-1-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]propan-1-one
CID 78848328

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]-2-(1,2,4-triazol-1-yl)ethanone?
The IUPAC name of 1-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]-2-(1,2,4-triazol-1-yl)ethanone (CID 56809976) is 1-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]-2-(1,2,4-triazol-1-yl)ethanone.
What is the SMILES notation for 1-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]-2-(1,2,4-triazol-1-yl)ethanone?
The canonical SMILES for 1-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]-2-(1,2,4-triazol-1-yl)ethanone is COc1ccc(CN2CCN(C(=O)Cn3cncn3)CC2)cc1F.
What is the InChIKey of 1-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]-2-(1,2,4-triazol-1-yl)ethanone?
The InChIKey is YIZLFHKEANZNSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20FN5O2/c1-24-15-3-2-13(8-14(15)17)9-20-4-6-21(7-5-20)16(23)10-22-12-18-11-19-22/h2-3,8,11-12H,4-7,9-10H2,1H3.
What are the key properties of 1-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]-2-(1,2,4-triazol-1-yl)ethanone?
1-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]-2-(1,2,4-triazol-1-yl)ethanone has a molecular weight of 333.37 g/mol, XLogP of 0.77, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]-2-(1,2,4-triazol-1-yl)ethanone is sourced from PubChem (CID 56809976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).