2-[1-(4-tert-butylphenyl)sulfonylazetidin-3-yl]triazole

C15H20N4O2S — CID 131701942

IUPAC2-[1-(4-tert-butylphenyl)sulfonylazetidin-3-yl]triazole
SMILESCC(C)(C)c1ccc(S(=O)(=O)N2CC(n3nccn3)C2)cc1
InChIInChI=1S/C15H20N4O2S/c1-15(2,3)12-4-6-14(7-5-12)22(20,21)18-10-13(11-18)19-16-8-9-17-19/h4-9,13H,10-11H2,1-3H3
InChIKeyALLTVZMJLDZDCA-UHFFFAOYSA-N
MW320.42 g/mol
LogP1.82
Rot. Bonds3

About 2-[1-(4-tert-butylphenyl)sulfonylazetidin-3-yl]triazole

2-[1-(4-tert-butylphenyl)sulfonylazetidin-3-yl]triazole (PubChem CID 131701942) has the molecular formula C15H20N4O2S and a molecular weight of 320.42 g/mol. Its IUPAC name is 2-[1-(4-tert-butylphenyl)sulfonylazetidin-3-yl]triazole.

Molecular Properties

Compound Name2-[1-(4-tert-butylphenyl)sulfonylazetidin-3-yl]triazole
PubChem CID131701942
Molecular FormulaC15H20N4O2S
Molecular Weight320.42 g/mol
Exact Mass320.13
IUPAC Name2-[1-(4-tert-butylphenyl)sulfonylazetidin-3-yl]triazole
SMILESCC(C)(C)c1ccc(S(=O)(=O)N2CC(n3nccn3)C2)cc1
InChIInChI=1S/C15H20N4O2S/c1-15(2,3)12-4-6-14(7-5-12)22(20,21)18-10-13(11-18)19-16-8-9-17-19/h4-9,13H,10-11H2,1-3H3
InChIKeyALLTVZMJLDZDCA-UHFFFAOYSA-N
XLogP1.82
TPSA68.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.42
LogP ≤ 51.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-tert-butylphenyl)sulfonylazetidin-3-yl]triazole?
The IUPAC name of 2-[1-(4-tert-butylphenyl)sulfonylazetidin-3-yl]triazole (CID 131701942) is 2-[1-(4-tert-butylphenyl)sulfonylazetidin-3-yl]triazole.
What is the SMILES notation for 2-[1-(4-tert-butylphenyl)sulfonylazetidin-3-yl]triazole?
The canonical SMILES for 2-[1-(4-tert-butylphenyl)sulfonylazetidin-3-yl]triazole is CC(C)(C)c1ccc(S(=O)(=O)N2CC(n3nccn3)C2)cc1.
What is the InChIKey of 2-[1-(4-tert-butylphenyl)sulfonylazetidin-3-yl]triazole?
The InChIKey is ALLTVZMJLDZDCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N4O2S/c1-15(2,3)12-4-6-14(7-5-12)22(20,21)18-10-13(11-18)19-16-8-9-17-19/h4-9,13H,10-11H2,1-3H3.
What are the key properties of 2-[1-(4-tert-butylphenyl)sulfonylazetidin-3-yl]triazole?
2-[1-(4-tert-butylphenyl)sulfonylazetidin-3-yl]triazole has a molecular weight of 320.42 g/mol, XLogP of 1.82, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-tert-butylphenyl)sulfonylazetidin-3-yl]triazole is sourced from PubChem (CID 131701942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).