4-[2-(4-ethylsulfonylphenyl)butyl]-2H-triazole

C14H19N3O2S — CID 112717764

IUPAC4-[2-(4-ethylsulfonylphenyl)butyl]-2H-triazole
SMILESCCC(Cc1cn[nH]n1)c1ccc(S(=O)(=O)CC)cc1
InChIInChI=1S/C14H19N3O2S/c1-3-11(9-13-10-15-17-16-13)12-5-7-14(8-6-12)20(18,19)4-2/h5-8,10-11H,3-4,9H2,1-2H3,(H,15,16,17)
InChIKeyGGTBZIKZYKLYJE-UHFFFAOYSA-N
MW293.39 g/mol
LogP2.33
Rot. Bonds6

About 4-[2-(4-ethylsulfonylphenyl)butyl]-2H-triazole

4-[2-(4-ethylsulfonylphenyl)butyl]-2H-triazole (PubChem CID 112717764) has the molecular formula C14H19N3O2S and a molecular weight of 293.39 g/mol. Its IUPAC name is 4-[2-(4-ethylsulfonylphenyl)butyl]-2H-triazole.

Molecular Properties

Compound Name4-[2-(4-ethylsulfonylphenyl)butyl]-2H-triazole
PubChem CID112717764
Molecular FormulaC14H19N3O2S
Molecular Weight293.39 g/mol
Exact Mass293.12
IUPAC Name4-[2-(4-ethylsulfonylphenyl)butyl]-2H-triazole
SMILESCCC(Cc1cn[nH]n1)c1ccc(S(=O)(=O)CC)cc1
InChIInChI=1S/C14H19N3O2S/c1-3-11(9-13-10-15-17-16-13)12-5-7-14(8-6-12)20(18,19)4-2/h5-8,10-11H,3-4,9H2,1-2H3,(H,15,16,17)
InChIKeyGGTBZIKZYKLYJE-UHFFFAOYSA-N
XLogP2.33
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.39
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-ethylsulfonylphenyl)butyl]-2H-triazole?
The IUPAC name of 4-[2-(4-ethylsulfonylphenyl)butyl]-2H-triazole (CID 112717764) is 4-[2-(4-ethylsulfonylphenyl)butyl]-2H-triazole.
What is the SMILES notation for 4-[2-(4-ethylsulfonylphenyl)butyl]-2H-triazole?
The canonical SMILES for 4-[2-(4-ethylsulfonylphenyl)butyl]-2H-triazole is CCC(Cc1cn[nH]n1)c1ccc(S(=O)(=O)CC)cc1.
What is the InChIKey of 4-[2-(4-ethylsulfonylphenyl)butyl]-2H-triazole?
The InChIKey is GGTBZIKZYKLYJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O2S/c1-3-11(9-13-10-15-17-16-13)12-5-7-14(8-6-12)20(18,19)4-2/h5-8,10-11H,3-4,9H2,1-2H3,(H,15,16,17).
What are the key properties of 4-[2-(4-ethylsulfonylphenyl)butyl]-2H-triazole?
4-[2-(4-ethylsulfonylphenyl)butyl]-2H-triazole has a molecular weight of 293.39 g/mol, XLogP of 2.33, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-ethylsulfonylphenyl)butyl]-2H-triazole is sourced from PubChem (CID 112717764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).