3-(piperidin-1-ylmethyl)-4-[2-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-5-thione

C15H17F3N4S — CID 2512499

IUPAC3-(piperidin-1-ylmethyl)-4-[2-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-5-thione
SMILESFC(F)(F)c1ccccc1-n1c(CN2CCCCC2)n[nH]c1=S
InChIInChI=1S/C15H17F3N4S/c16-15(17,18)11-6-2-3-7-12(11)22-13(19-20-14(22)23)10-21-8-4-1-5-9-21/h2-3,6-7H,1,4-5,8-10H2,(H,20,23)
InChIKeyUASOCGWCZBVPBB-UHFFFAOYSA-N
MW342.39 g/mol
LogP3.93
Rot. Bonds3

About 3-(piperidin-1-ylmethyl)-4-[2-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-5-thione

3-(piperidin-1-ylmethyl)-4-[2-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-5-thione (PubChem CID 2512499) has the molecular formula C15H17F3N4S and a molecular weight of 342.39 g/mol. Its IUPAC name is 3-(piperidin-1-ylmethyl)-4-[2-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-(piperidin-1-ylmethyl)-4-[2-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-5-thione
PubChem CID2512499
Molecular FormulaC15H17F3N4S
Molecular Weight342.39 g/mol
Exact Mass342.11
IUPAC Name3-(piperidin-1-ylmethyl)-4-[2-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-5-thione
SMILESFC(F)(F)c1ccccc1-n1c(CN2CCCCC2)n[nH]c1=S
InChIInChI=1S/C15H17F3N4S/c16-15(17,18)11-6-2-3-7-12(11)22-13(19-20-14(22)23)10-21-8-4-1-5-9-21/h2-3,6-7H,1,4-5,8-10H2,(H,20,23)
InChIKeyUASOCGWCZBVPBB-UHFFFAOYSA-N
XLogP3.93
TPSA36.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.39
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(piperidin-1-ylmethyl)-4-[2-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-(piperidin-1-ylmethyl)-4-[2-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-5-thione (CID 2512499) is 3-(piperidin-1-ylmethyl)-4-[2-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-(piperidin-1-ylmethyl)-4-[2-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-(piperidin-1-ylmethyl)-4-[2-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-5-thione is FC(F)(F)c1ccccc1-n1c(CN2CCCCC2)n[nH]c1=S.
What is the InChIKey of 3-(piperidin-1-ylmethyl)-4-[2-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-5-thione?
The InChIKey is UASOCGWCZBVPBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17F3N4S/c16-15(17,18)11-6-2-3-7-12(11)22-13(19-20-14(22)23)10-21-8-4-1-5-9-21/h2-3,6-7H,1,4-5,8-10H2,(H,20,23).
What are the key properties of 3-(piperidin-1-ylmethyl)-4-[2-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-5-thione?
3-(piperidin-1-ylmethyl)-4-[2-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-5-thione has a molecular weight of 342.39 g/mol, XLogP of 3.93, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(piperidin-1-ylmethyl)-4-[2-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 2512499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).