3-[1-(4-chlorophenyl)sulfonylpiperidin-4-yl]-4-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-5-thione

C20H18ClF3N4O2S2 — CID 3851520

IUPAC3-[1-(4-chlorophenyl)sulfonylpiperidin-4-yl]-4-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-5-thione
SMILESO=S(=O)(c1ccc(Cl)cc1)N1CCC(c2n[nH]c(=S)n2-c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C20H18ClF3N4O2S2/c21-15-4-6-17(7-5-15)32(29,30)27-10-8-13(9-11-27)18-25-26-19(31)28(18)16-3-1-2-14(12-16)20(22,23)24/h1-7,12-13H,8-11H2,(H,26,31)
InChIKeyNTOAMTRHKHZTIY-UHFFFAOYSA-N
MW502.97 g/mol
LogP5.17
Rot. Bonds4

About 3-[1-(4-chlorophenyl)sulfonylpiperidin-4-yl]-4-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-5-thione

3-[1-(4-chlorophenyl)sulfonylpiperidin-4-yl]-4-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-5-thione (PubChem CID 3851520) has the molecular formula C20H18ClF3N4O2S2 and a molecular weight of 502.97 g/mol. Its IUPAC name is 3-[1-(4-chlorophenyl)sulfonylpiperidin-4-yl]-4-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-[1-(4-chlorophenyl)sulfonylpiperidin-4-yl]-4-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-5-thione
PubChem CID3851520
Molecular FormulaC20H18ClF3N4O2S2
Molecular Weight502.97 g/mol
Exact Mass502.05
IUPAC Name3-[1-(4-chlorophenyl)sulfonylpiperidin-4-yl]-4-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-5-thione
SMILESO=S(=O)(c1ccc(Cl)cc1)N1CCC(c2n[nH]c(=S)n2-c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C20H18ClF3N4O2S2/c21-15-4-6-17(7-5-15)32(29,30)27-10-8-13(9-11-27)18-25-26-19(31)28(18)16-3-1-2-14(12-16)20(22,23)24/h1-7,12-13H,8-11H2,(H,26,31)
InChIKeyNTOAMTRHKHZTIY-UHFFFAOYSA-N
XLogP5.17
TPSA70.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.97
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[1-(4-chlorophenyl)sulfonylpiperidin-4-yl]-4-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-[1-(4-chlorophenyl)sulfonylpiperidin-4-yl]-4-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-5-thione (CID 3851520) is 3-[1-(4-chlorophenyl)sulfonylpiperidin-4-yl]-4-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-[1-(4-chlorophenyl)sulfonylpiperidin-4-yl]-4-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-[1-(4-chlorophenyl)sulfonylpiperidin-4-yl]-4-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-5-thione is O=S(=O)(c1ccc(Cl)cc1)N1CCC(c2n[nH]c(=S)n2-c2cccc(C(F)(F)F)c2)CC1.
What is the InChIKey of 3-[1-(4-chlorophenyl)sulfonylpiperidin-4-yl]-4-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-5-thione?
The InChIKey is NTOAMTRHKHZTIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClF3N4O2S2/c21-15-4-6-17(7-5-15)32(29,30)27-10-8-13(9-11-27)18-25-26-19(31)28(18)16-3-1-2-14(12-16)20(22,23)24/h1-7,12-13H,8-11H2,(H,26,31).
What are the key properties of 3-[1-(4-chlorophenyl)sulfonylpiperidin-4-yl]-4-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-5-thione?
3-[1-(4-chlorophenyl)sulfonylpiperidin-4-yl]-4-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-5-thione has a molecular weight of 502.97 g/mol, XLogP of 5.17, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(4-chlorophenyl)sulfonylpiperidin-4-yl]-4-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 3851520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).