1-[5-[1-[2,6-difluoro-3-(propylsulfonylmethyl)phenyl]triazol-4-yl]-3-pyridinyl]-4-ethylpiperazine

C23H28F2N6O2S — CID 147816842

IUPAC1-[5-[1-[2,6-difluoro-3-(propylsulfonylmethyl)phenyl]triazol-4-yl]-3-pyridinyl]-4-ethylpiperazine
SMILESCCCS(=O)(=O)Cc1ccc(F)c(-n2cc(-c3cncc(N4CCN(CC)CC4)c3)nn2)c1F
InChIInChI=1S/C23H28F2N6O2S/c1-3-11-34(32,33)16-17-5-6-20(24)23(22(17)25)31-15-21(27-28-31)18-12-19(14-26-13-18)30-9-7-29(4-2)8-10-30/h5-6,12-15H,3-4,7-11,16H2,1-2H3
InChIKeyHOMAFKKGAZNGLA-UHFFFAOYSA-N
MW490.58 g/mol
LogP3.07
Rot. Bonds8

About 1-[5-[1-[2,6-difluoro-3-(propylsulfonylmethyl)phenyl]triazol-4-yl]-3-pyridinyl]-4-ethylpiperazine

1-[5-[1-[2,6-difluoro-3-(propylsulfonylmethyl)phenyl]triazol-4-yl]-3-pyridinyl]-4-ethylpiperazine (PubChem CID 147816842) has the molecular formula C23H28F2N6O2S and a molecular weight of 490.58 g/mol. Its IUPAC name is 1-[5-[1-[2,6-difluoro-3-(propylsulfonylmethyl)phenyl]triazol-4-yl]-3-pyridinyl]-4-ethylpiperazine.

Molecular Properties

Compound Name1-[5-[1-[2,6-difluoro-3-(propylsulfonylmethyl)phenyl]triazol-4-yl]-3-pyridinyl]-4-ethylpiperazine
PubChem CID147816842
Molecular FormulaC23H28F2N6O2S
Molecular Weight490.58 g/mol
Exact Mass490.20
IUPAC Name1-[5-[1-[2,6-difluoro-3-(propylsulfonylmethyl)phenyl]triazol-4-yl]-3-pyridinyl]-4-ethylpiperazine
SMILESCCCS(=O)(=O)Cc1ccc(F)c(-n2cc(-c3cncc(N4CCN(CC)CC4)c3)nn2)c1F
InChIInChI=1S/C23H28F2N6O2S/c1-3-11-34(32,33)16-17-5-6-20(24)23(22(17)25)31-15-21(27-28-31)18-12-19(14-26-13-18)30-9-7-29(4-2)8-10-30/h5-6,12-15H,3-4,7-11,16H2,1-2H3
InChIKeyHOMAFKKGAZNGLA-UHFFFAOYSA-N
XLogP3.07
TPSA84.22 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.58
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

2-[4-[5-[1-[2,6-difluoro-3-(propylsulfonylmethyl)phenyl]triazol-4-yl]-3-pyridinyl]piperazin-1-yl]acetonitrile
CID 140602741
4-[5-[1-[2,6-difluoro-3-(propylsulfonylmethyl)phenyl]triazol-4-yl]-3-pyridinyl]morpholine
CID 157126687
1-tert-butyl-4-[5-[1-[2-chloro-6-fluoro-3-(propylsulfonylmethyl)phenyl]triazol-4-yl]-3-pyridinyl]piperazine
CID 160653037
2-azido-3-chloro-1-fluoro-4-(propylsulfonylmethyl)benzene;1-[5-[1-[2,6-difluoro-3-(propylsulfonylmethyl)phenyl]triazol-4-yl]-3-pyridinyl]-4-ethylpiperazine;2-[5-(4-ethylpiperazin-1-yl)-3-pyridinyl]ethynyl-trimethylsilane;iodide
CID 161224131
1-[3-[1-[2,6-difluoro-3-(propylsulfonylmethyl)phenyl]triazol-4-yl]phenyl]-4-(2-propan-2-yloxyethyl)piperazine
CID 157467673
N-[2-chloro-3-[4-[5-[4-(cyclopropylmethyl)piperazin-1-yl]-3-pyridinyl]triazol-1-yl]-4-fluorophenyl]propane-1-sulfonamide
CID 57404620
N-[3-[4-[5-[4-(cyclopropylmethyl)piperazin-1-yl]-3-pyridinyl]triazol-1-yl]-2,4-difluorophenyl]-2-methylpropane-1-sulfonamide
CID 57406677
1-tert-butyl-4-[3-[1-[2,6-difluoro-3-(propan-2-ylsulfonylmethyl)phenyl]triazol-4-yl]phenyl]piperazine;1-cyclopropyl-4-[3-[1-[2,6-difluoro-3-(propylsulfonylmethyl)phenyl]triazol-4-yl]phenyl]piperazine;1-[2,6-difluoro-3-(propan-2-ylsulfonylmethyl)phenyl]-4-(3-methoxyphenyl)triazole;1-[2,6-difluoro-3-(propylsulfonylmethyl)phenyl]-4-(3-fluorophenyl)triazole
CID 160985520
3-(aziridin-1-yl)-5-(1-ethyltriazol-4-yl)pyridine
CID 176815593
N-[2-chloro-4-fluoro-3-[4-[5-(4-propan-2-ylpiperazin-1-yl)-3-pyridinyl]triazol-1-yl]phenyl]furan-3-sulfonamide
CID 57404787
1-(1-tert-butyl-5-propylpyrazol-3-yl)-2-[5-[4-[5-(4-ethylpiperazin-1-yl)-3-pyridinyl]triazol-1-yl]-6-methyl-3-pyridinyl]ethanone
CID 159806722
3-(1-ethyltriazol-4-yl)-5-piperidin-1-ylpyridine
CID 176815874

Frequently Asked Questions

What is the IUPAC name of 1-[5-[1-[2,6-difluoro-3-(propylsulfonylmethyl)phenyl]triazol-4-yl]-3-pyridinyl]-4-ethylpiperazine?
The IUPAC name of 1-[5-[1-[2,6-difluoro-3-(propylsulfonylmethyl)phenyl]triazol-4-yl]-3-pyridinyl]-4-ethylpiperazine (CID 147816842) is 1-[5-[1-[2,6-difluoro-3-(propylsulfonylmethyl)phenyl]triazol-4-yl]-3-pyridinyl]-4-ethylpiperazine.
What is the SMILES notation for 1-[5-[1-[2,6-difluoro-3-(propylsulfonylmethyl)phenyl]triazol-4-yl]-3-pyridinyl]-4-ethylpiperazine?
The canonical SMILES for 1-[5-[1-[2,6-difluoro-3-(propylsulfonylmethyl)phenyl]triazol-4-yl]-3-pyridinyl]-4-ethylpiperazine is CCCS(=O)(=O)Cc1ccc(F)c(-n2cc(-c3cncc(N4CCN(CC)CC4)c3)nn2)c1F.
What is the InChIKey of 1-[5-[1-[2,6-difluoro-3-(propylsulfonylmethyl)phenyl]triazol-4-yl]-3-pyridinyl]-4-ethylpiperazine?
The InChIKey is HOMAFKKGAZNGLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28F2N6O2S/c1-3-11-34(32,33)16-17-5-6-20(24)23(22(17)25)31-15-21(27-28-31)18-12-19(14-26-13-18)30-9-7-29(4-2)8-10-30/h5-6,12-15H,3-4,7-11,16H2,1-2H3.
What are the key properties of 1-[5-[1-[2,6-difluoro-3-(propylsulfonylmethyl)phenyl]triazol-4-yl]-3-pyridinyl]-4-ethylpiperazine?
1-[5-[1-[2,6-difluoro-3-(propylsulfonylmethyl)phenyl]triazol-4-yl]-3-pyridinyl]-4-ethylpiperazine has a molecular weight of 490.58 g/mol, XLogP of 3.07, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[1-[2,6-difluoro-3-(propylsulfonylmethyl)phenyl]triazol-4-yl]-3-pyridinyl]-4-ethylpiperazine is sourced from PubChem (CID 147816842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).