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

C21H23F2N5O3S — CID 157126687

IUPAC4-[5-[1-[2,6-difluoro-3-(propylsulfonylmethyl)phenyl]triazol-4-yl]-3-pyridinyl]morpholine
SMILESCCCS(=O)(=O)Cc1ccc(F)c(-n2cc(-c3cncc(N4CCOCC4)c3)nn2)c1F
InChIInChI=1S/C21H23F2N5O3S/c1-2-9-32(29,30)14-15-3-4-18(22)21(20(15)23)28-13-19(25-26-28)16-10-17(12-24-11-16)27-5-7-31-8-6-27/h3-4,10-13H,2,5-9,14H2,1H3
InChIKeyAIOWNLOUAYWGLC-UHFFFAOYSA-N
MW463.51 g/mol
LogP2.77
Rot. Bonds7

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

4-[5-[1-[2,6-difluoro-3-(propylsulfonylmethyl)phenyl]triazol-4-yl]-3-pyridinyl]morpholine (PubChem CID 157126687) has the molecular formula C21H23F2N5O3S and a molecular weight of 463.51 g/mol. Its IUPAC name is 4-[5-[1-[2,6-difluoro-3-(propylsulfonylmethyl)phenyl]triazol-4-yl]-3-pyridinyl]morpholine.

Molecular Properties

Compound Name4-[5-[1-[2,6-difluoro-3-(propylsulfonylmethyl)phenyl]triazol-4-yl]-3-pyridinyl]morpholine
PubChem CID157126687
Molecular FormulaC21H23F2N5O3S
Molecular Weight463.51 g/mol
Exact Mass463.15
IUPAC Name4-[5-[1-[2,6-difluoro-3-(propylsulfonylmethyl)phenyl]triazol-4-yl]-3-pyridinyl]morpholine
SMILESCCCS(=O)(=O)Cc1ccc(F)c(-n2cc(-c3cncc(N4CCOCC4)c3)nn2)c1F
InChIInChI=1S/C21H23F2N5O3S/c1-2-9-32(29,30)14-15-3-4-18(22)21(20(15)23)28-13-19(25-26-28)16-10-17(12-24-11-16)27-5-7-31-8-6-27/h3-4,10-13H,2,5-9,14H2,1H3
InChIKeyAIOWNLOUAYWGLC-UHFFFAOYSA-N
XLogP2.77
TPSA90.21 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.51
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

1-[5-[1-[2,6-difluoro-3-(propylsulfonylmethyl)phenyl]triazol-4-yl]-3-pyridinyl]-4-ethylpiperazine
CID 147816842
2-[4-[5-[1-[2,6-difluoro-3-(propylsulfonylmethyl)phenyl]triazol-4-yl]-3-pyridinyl]piperazin-1-yl]acetonitrile
CID 140602741
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
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
3-(aziridin-1-yl)-5-(1-ethyltriazol-4-yl)pyridine
CID 176815593
4-(5-ethyl-3-pyridinyl)morpholine
CID 130219562
3-(1-ethyltriazol-4-yl)-5-piperidin-1-ylpyridine
CID 176815874

Frequently Asked Questions

What is the IUPAC name of 4-[5-[1-[2,6-difluoro-3-(propylsulfonylmethyl)phenyl]triazol-4-yl]-3-pyridinyl]morpholine?
The IUPAC name of 4-[5-[1-[2,6-difluoro-3-(propylsulfonylmethyl)phenyl]triazol-4-yl]-3-pyridinyl]morpholine (CID 157126687) is 4-[5-[1-[2,6-difluoro-3-(propylsulfonylmethyl)phenyl]triazol-4-yl]-3-pyridinyl]morpholine.
What is the SMILES notation for 4-[5-[1-[2,6-difluoro-3-(propylsulfonylmethyl)phenyl]triazol-4-yl]-3-pyridinyl]morpholine?
The canonical SMILES for 4-[5-[1-[2,6-difluoro-3-(propylsulfonylmethyl)phenyl]triazol-4-yl]-3-pyridinyl]morpholine is CCCS(=O)(=O)Cc1ccc(F)c(-n2cc(-c3cncc(N4CCOCC4)c3)nn2)c1F.
What is the InChIKey of 4-[5-[1-[2,6-difluoro-3-(propylsulfonylmethyl)phenyl]triazol-4-yl]-3-pyridinyl]morpholine?
The InChIKey is AIOWNLOUAYWGLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F2N5O3S/c1-2-9-32(29,30)14-15-3-4-18(22)21(20(15)23)28-13-19(25-26-28)16-10-17(12-24-11-16)27-5-7-31-8-6-27/h3-4,10-13H,2,5-9,14H2,1H3.
What are the key properties of 4-[5-[1-[2,6-difluoro-3-(propylsulfonylmethyl)phenyl]triazol-4-yl]-3-pyridinyl]morpholine?
4-[5-[1-[2,6-difluoro-3-(propylsulfonylmethyl)phenyl]triazol-4-yl]-3-pyridinyl]morpholine has a molecular weight of 463.51 g/mol, XLogP of 2.77, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[1-[2,6-difluoro-3-(propylsulfonylmethyl)phenyl]triazol-4-yl]-3-pyridinyl]morpholine is sourced from PubChem (CID 157126687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).