3-(4-propan-2-yl-1,2,4-triazol-3-yl)-1-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]sulfonylpiperidine

C15H21F3N6O2S — CID 139007482

IUPAC3-(4-propan-2-yl-1,2,4-triazol-3-yl)-1-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]sulfonylpiperidine
SMILESCC(C)n1cnnc1C1CCCN(S(=O)(=O)c2cnn(CC(F)(F)F)c2)C1
InChIInChI=1S/C15H21F3N6O2S/c1-11(2)24-10-19-21-14(24)12-4-3-5-23(7-12)27(25,26)13-6-20-22(8-13)9-15(16,17)18/h6,8,10-12H,3-5,7,9H2,1-2H3
InChIKeyGVYDEJZPYWODHL-UHFFFAOYSA-N
MW406.43 g/mol
LogP2.19
Rot. Bonds5

About 3-(4-propan-2-yl-1,2,4-triazol-3-yl)-1-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]sulfonylpiperidine

3-(4-propan-2-yl-1,2,4-triazol-3-yl)-1-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]sulfonylpiperidine (PubChem CID 139007482) has the molecular formula C15H21F3N6O2S and a molecular weight of 406.43 g/mol. Its IUPAC name is 3-(4-propan-2-yl-1,2,4-triazol-3-yl)-1-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]sulfonylpiperidine.

Molecular Properties

Compound Name3-(4-propan-2-yl-1,2,4-triazol-3-yl)-1-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]sulfonylpiperidine
PubChem CID139007482
Molecular FormulaC15H21F3N6O2S
Molecular Weight406.43 g/mol
Exact Mass406.14
IUPAC Name3-(4-propan-2-yl-1,2,4-triazol-3-yl)-1-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]sulfonylpiperidine
SMILESCC(C)n1cnnc1C1CCCN(S(=O)(=O)c2cnn(CC(F)(F)F)c2)C1
InChIInChI=1S/C15H21F3N6O2S/c1-11(2)24-10-19-21-14(24)12-4-3-5-23(7-12)27(25,26)13-6-20-22(8-13)9-15(16,17)18/h6,8,10-12H,3-5,7,9H2,1-2H3
InChIKeyGVYDEJZPYWODHL-UHFFFAOYSA-N
XLogP2.19
TPSA85.91 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.43
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-(4-propan-2-yl-1,2,4-triazol-3-yl)-1-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]sulfonylpiperidine?
The IUPAC name of 3-(4-propan-2-yl-1,2,4-triazol-3-yl)-1-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]sulfonylpiperidine (CID 139007482) is 3-(4-propan-2-yl-1,2,4-triazol-3-yl)-1-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]sulfonylpiperidine.
What is the SMILES notation for 3-(4-propan-2-yl-1,2,4-triazol-3-yl)-1-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]sulfonylpiperidine?
The canonical SMILES for 3-(4-propan-2-yl-1,2,4-triazol-3-yl)-1-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]sulfonylpiperidine is CC(C)n1cnnc1C1CCCN(S(=O)(=O)c2cnn(CC(F)(F)F)c2)C1.
What is the InChIKey of 3-(4-propan-2-yl-1,2,4-triazol-3-yl)-1-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]sulfonylpiperidine?
The InChIKey is GVYDEJZPYWODHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21F3N6O2S/c1-11(2)24-10-19-21-14(24)12-4-3-5-23(7-12)27(25,26)13-6-20-22(8-13)9-15(16,17)18/h6,8,10-12H,3-5,7,9H2,1-2H3.
What are the key properties of 3-(4-propan-2-yl-1,2,4-triazol-3-yl)-1-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]sulfonylpiperidine?
3-(4-propan-2-yl-1,2,4-triazol-3-yl)-1-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]sulfonylpiperidine has a molecular weight of 406.43 g/mol, XLogP of 2.19, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-propan-2-yl-1,2,4-triazol-3-yl)-1-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]sulfonylpiperidine is sourced from PubChem (CID 139007482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).