1-[1-(4-ethylphenyl)sulfonylazetidin-3-yl]triazole

C13H16N4O2S — CID 86265304

IUPAC1-[1-(4-ethylphenyl)sulfonylazetidin-3-yl]triazole
SMILESCCc1ccc(S(=O)(=O)N2CC(n3ccnn3)C2)cc1
InChIInChI=1S/C13H16N4O2S/c1-2-11-3-5-13(6-4-11)20(18,19)16-9-12(10-16)17-8-7-14-15-17/h3-8,12H,2,9-10H2,1H3
InChIKeyNEAXLQHMAOAACM-UHFFFAOYSA-N
MW292.36 g/mol
LogP1.09
Rot. Bonds4

About 1-[1-(4-ethylphenyl)sulfonylazetidin-3-yl]triazole

1-[1-(4-ethylphenyl)sulfonylazetidin-3-yl]triazole (PubChem CID 86265304) has the molecular formula C13H16N4O2S and a molecular weight of 292.36 g/mol. Its IUPAC name is 1-[1-(4-ethylphenyl)sulfonylazetidin-3-yl]triazole.

Molecular Properties

Compound Name1-[1-(4-ethylphenyl)sulfonylazetidin-3-yl]triazole
PubChem CID86265304
Molecular FormulaC13H16N4O2S
Molecular Weight292.36 g/mol
Exact Mass292.10
IUPAC Name1-[1-(4-ethylphenyl)sulfonylazetidin-3-yl]triazole
SMILESCCc1ccc(S(=O)(=O)N2CC(n3ccnn3)C2)cc1
InChIInChI=1S/C13H16N4O2S/c1-2-11-3-5-13(6-4-11)20(18,19)16-9-12(10-16)17-8-7-14-15-17/h3-8,12H,2,9-10H2,1H3
InChIKeyNEAXLQHMAOAACM-UHFFFAOYSA-N
XLogP1.09
TPSA68.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.36
LogP ≤ 51.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(4-ethylphenyl)sulfonylazetidin-3-yl]triazole?
The IUPAC name of 1-[1-(4-ethylphenyl)sulfonylazetidin-3-yl]triazole (CID 86265304) is 1-[1-(4-ethylphenyl)sulfonylazetidin-3-yl]triazole.
What is the SMILES notation for 1-[1-(4-ethylphenyl)sulfonylazetidin-3-yl]triazole?
The canonical SMILES for 1-[1-(4-ethylphenyl)sulfonylazetidin-3-yl]triazole is CCc1ccc(S(=O)(=O)N2CC(n3ccnn3)C2)cc1.
What is the InChIKey of 1-[1-(4-ethylphenyl)sulfonylazetidin-3-yl]triazole?
The InChIKey is NEAXLQHMAOAACM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O2S/c1-2-11-3-5-13(6-4-11)20(18,19)16-9-12(10-16)17-8-7-14-15-17/h3-8,12H,2,9-10H2,1H3.
What are the key properties of 1-[1-(4-ethylphenyl)sulfonylazetidin-3-yl]triazole?
1-[1-(4-ethylphenyl)sulfonylazetidin-3-yl]triazole has a molecular weight of 292.36 g/mol, XLogP of 1.09, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(4-ethylphenyl)sulfonylazetidin-3-yl]triazole is sourced from PubChem (CID 86265304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).