3-[1-(4-tert-butyl-2,6-dimethylphenyl)sulfonylpiperidin-4-yl]-[1,2,4]triazolo[4,3-a]pyridine

C23H30N4O2S — CID 24511051

IUPAC3-[1-(4-tert-butyl-2,6-dimethylphenyl)sulfonylpiperidin-4-yl]-[1,2,4]triazolo[4,3-a]pyridine
SMILESCc1cc(C(C)(C)C)cc(C)c1S(=O)(=O)N1CCC(c2nnc3ccccn23)CC1
InChIInChI=1S/C23H30N4O2S/c1-16-14-19(23(3,4)5)15-17(2)21(16)30(28,29)26-12-9-18(10-13-26)22-25-24-20-8-6-7-11-27(20)22/h6-8,11,14-15,18H,9-10,12-13H2,1-5H3
InChIKeyPYSXMPJDYMEACC-UHFFFAOYSA-N
MW426.59 g/mol
LogP4.21
Rot. Bonds3

About 3-[1-(4-tert-butyl-2,6-dimethylphenyl)sulfonylpiperidin-4-yl]-[1,2,4]triazolo[4,3-a]pyridine

3-[1-(4-tert-butyl-2,6-dimethylphenyl)sulfonylpiperidin-4-yl]-[1,2,4]triazolo[4,3-a]pyridine (PubChem CID 24511051) has the molecular formula C23H30N4O2S and a molecular weight of 426.59 g/mol. Its IUPAC name is 3-[1-(4-tert-butyl-2,6-dimethylphenyl)sulfonylpiperidin-4-yl]-[1,2,4]triazolo[4,3-a]pyridine.

Molecular Properties

Compound Name3-[1-(4-tert-butyl-2,6-dimethylphenyl)sulfonylpiperidin-4-yl]-[1,2,4]triazolo[4,3-a]pyridine
PubChem CID24511051
Molecular FormulaC23H30N4O2S
Molecular Weight426.59 g/mol
Exact Mass426.21
IUPAC Name3-[1-(4-tert-butyl-2,6-dimethylphenyl)sulfonylpiperidin-4-yl]-[1,2,4]triazolo[4,3-a]pyridine
SMILESCc1cc(C(C)(C)C)cc(C)c1S(=O)(=O)N1CCC(c2nnc3ccccn23)CC1
InChIInChI=1S/C23H30N4O2S/c1-16-14-19(23(3,4)5)15-17(2)21(16)30(28,29)26-12-9-18(10-13-26)22-25-24-20-8-6-7-11-27(20)22/h6-8,11,14-15,18H,9-10,12-13H2,1-5H3
InChIKeyPYSXMPJDYMEACC-UHFFFAOYSA-N
XLogP4.21
TPSA67.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.59
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(4-tert-butyl-2,6-dimethylphenyl)sulfonylpiperidin-4-yl]-[1,2,4]triazolo[4,3-a]pyridine?
The IUPAC name of 3-[1-(4-tert-butyl-2,6-dimethylphenyl)sulfonylpiperidin-4-yl]-[1,2,4]triazolo[4,3-a]pyridine (CID 24511051) is 3-[1-(4-tert-butyl-2,6-dimethylphenyl)sulfonylpiperidin-4-yl]-[1,2,4]triazolo[4,3-a]pyridine.
What is the SMILES notation for 3-[1-(4-tert-butyl-2,6-dimethylphenyl)sulfonylpiperidin-4-yl]-[1,2,4]triazolo[4,3-a]pyridine?
The canonical SMILES for 3-[1-(4-tert-butyl-2,6-dimethylphenyl)sulfonylpiperidin-4-yl]-[1,2,4]triazolo[4,3-a]pyridine is Cc1cc(C(C)(C)C)cc(C)c1S(=O)(=O)N1CCC(c2nnc3ccccn23)CC1.
What is the InChIKey of 3-[1-(4-tert-butyl-2,6-dimethylphenyl)sulfonylpiperidin-4-yl]-[1,2,4]triazolo[4,3-a]pyridine?
The InChIKey is PYSXMPJDYMEACC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N4O2S/c1-16-14-19(23(3,4)5)15-17(2)21(16)30(28,29)26-12-9-18(10-13-26)22-25-24-20-8-6-7-11-27(20)22/h6-8,11,14-15,18H,9-10,12-13H2,1-5H3.
What are the key properties of 3-[1-(4-tert-butyl-2,6-dimethylphenyl)sulfonylpiperidin-4-yl]-[1,2,4]triazolo[4,3-a]pyridine?
3-[1-(4-tert-butyl-2,6-dimethylphenyl)sulfonylpiperidin-4-yl]-[1,2,4]triazolo[4,3-a]pyridine has a molecular weight of 426.59 g/mol, XLogP of 4.21, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(4-tert-butyl-2,6-dimethylphenyl)sulfonylpiperidin-4-yl]-[1,2,4]triazolo[4,3-a]pyridine is sourced from PubChem (CID 24511051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).