4-(4-cyclopropyl-1,2,4-triazol-3-yl)-1-[2-(trifluoromethylsulfonyl)phenyl]piperidine

C17H19F3N4O2S — CID 71875318

IUPAC4-(4-cyclopropyl-1,2,4-triazol-3-yl)-1-[2-(trifluoromethylsulfonyl)phenyl]piperidine
SMILESO=S(=O)(c1ccccc1N1CCC(c2nncn2C2CC2)CC1)C(F)(F)F
InChIInChI=1S/C17H19F3N4O2S/c18-17(19,20)27(25,26)15-4-2-1-3-14(15)23-9-7-12(8-10-23)16-22-21-11-24(16)13-5-6-13/h1-4,11-13H,5-10H2
InChIKeyNLIKNQDDNGYTKU-UHFFFAOYSA-N
MW400.43 g/mol
LogP3.29
Rot. Bonds4

About 4-(4-cyclopropyl-1,2,4-triazol-3-yl)-1-[2-(trifluoromethylsulfonyl)phenyl]piperidine

4-(4-cyclopropyl-1,2,4-triazol-3-yl)-1-[2-(trifluoromethylsulfonyl)phenyl]piperidine (PubChem CID 71875318) has the molecular formula C17H19F3N4O2S and a molecular weight of 400.43 g/mol. Its IUPAC name is 4-(4-cyclopropyl-1,2,4-triazol-3-yl)-1-[2-(trifluoromethylsulfonyl)phenyl]piperidine.

Molecular Properties

Compound Name4-(4-cyclopropyl-1,2,4-triazol-3-yl)-1-[2-(trifluoromethylsulfonyl)phenyl]piperidine
PubChem CID71875318
Molecular FormulaC17H19F3N4O2S
Molecular Weight400.43 g/mol
Exact Mass400.12
IUPAC Name4-(4-cyclopropyl-1,2,4-triazol-3-yl)-1-[2-(trifluoromethylsulfonyl)phenyl]piperidine
SMILESO=S(=O)(c1ccccc1N1CCC(c2nncn2C2CC2)CC1)C(F)(F)F
InChIInChI=1S/C17H19F3N4O2S/c18-17(19,20)27(25,26)15-4-2-1-3-14(15)23-9-7-12(8-10-23)16-22-21-11-24(16)13-5-6-13/h1-4,11-13H,5-10H2
InChIKeyNLIKNQDDNGYTKU-UHFFFAOYSA-N
XLogP3.29
TPSA68.09 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.43
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(4-cyclopropyl-1,2,4-triazol-3-yl)-1-[2-(trifluoromethylsulfonyl)phenyl]piperidine?
The IUPAC name of 4-(4-cyclopropyl-1,2,4-triazol-3-yl)-1-[2-(trifluoromethylsulfonyl)phenyl]piperidine (CID 71875318) is 4-(4-cyclopropyl-1,2,4-triazol-3-yl)-1-[2-(trifluoromethylsulfonyl)phenyl]piperidine.
What is the SMILES notation for 4-(4-cyclopropyl-1,2,4-triazol-3-yl)-1-[2-(trifluoromethylsulfonyl)phenyl]piperidine?
The canonical SMILES for 4-(4-cyclopropyl-1,2,4-triazol-3-yl)-1-[2-(trifluoromethylsulfonyl)phenyl]piperidine is O=S(=O)(c1ccccc1N1CCC(c2nncn2C2CC2)CC1)C(F)(F)F.
What is the InChIKey of 4-(4-cyclopropyl-1,2,4-triazol-3-yl)-1-[2-(trifluoromethylsulfonyl)phenyl]piperidine?
The InChIKey is NLIKNQDDNGYTKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19F3N4O2S/c18-17(19,20)27(25,26)15-4-2-1-3-14(15)23-9-7-12(8-10-23)16-22-21-11-24(16)13-5-6-13/h1-4,11-13H,5-10H2.
What are the key properties of 4-(4-cyclopropyl-1,2,4-triazol-3-yl)-1-[2-(trifluoromethylsulfonyl)phenyl]piperidine?
4-(4-cyclopropyl-1,2,4-triazol-3-yl)-1-[2-(trifluoromethylsulfonyl)phenyl]piperidine has a molecular weight of 400.43 g/mol, XLogP of 3.29, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-cyclopropyl-1,2,4-triazol-3-yl)-1-[2-(trifluoromethylsulfonyl)phenyl]piperidine is sourced from PubChem (CID 71875318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).