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

C20H18ClF3N4O2S2 — CID 139507461

IUPAC4-[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-2-piperidin-1-ylphenyl]-1H-1,2,4-triazole-5-thione
SMILESO=S(=O)(c1ccc(-n2cn[nH]c2=S)c(N2CCCCC2)c1)c1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C20H18ClF3N4O2S2/c21-16-6-4-13(10-15(16)20(22,23)24)32(29,30)14-5-7-17(28-12-25-26-19(28)31)18(11-14)27-8-2-1-3-9-27/h4-7,10-12H,1-3,8-9H2,(H,26,31)
InChIKeyWUEWOXYWFLAUHZ-UHFFFAOYSA-N
MW502.97 g/mol
LogP5.43
Rot. Bonds4

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

4-[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-2-piperidin-1-ylphenyl]-1H-1,2,4-triazole-5-thione (PubChem CID 139507461) has the molecular formula C20H18ClF3N4O2S2 and a molecular weight of 502.97 g/mol. Its IUPAC name is 4-[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-2-piperidin-1-ylphenyl]-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-2-piperidin-1-ylphenyl]-1H-1,2,4-triazole-5-thione
PubChem CID139507461
Molecular FormulaC20H18ClF3N4O2S2
Molecular Weight502.97 g/mol
Exact Mass502.05
IUPAC Name4-[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-2-piperidin-1-ylphenyl]-1H-1,2,4-triazole-5-thione
SMILESO=S(=O)(c1ccc(-n2cn[nH]c2=S)c(N2CCCCC2)c1)c1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C20H18ClF3N4O2S2/c21-16-6-4-13(10-15(16)20(22,23)24)32(29,30)14-5-7-17(28-12-25-26-19(28)31)18(11-14)27-8-2-1-3-9-27/h4-7,10-12H,1-3,8-9H2,(H,26,31)
InChIKeyWUEWOXYWFLAUHZ-UHFFFAOYSA-N
XLogP5.43
TPSA70.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.97
LogP ≤ 55.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 4-[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-2-piperidin-1-ylphenyl]-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-2-piperidin-1-ylphenyl]-1H-1,2,4-triazole-5-thione (CID 139507461) is 4-[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-2-piperidin-1-ylphenyl]-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-2-piperidin-1-ylphenyl]-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-2-piperidin-1-ylphenyl]-1H-1,2,4-triazole-5-thione is O=S(=O)(c1ccc(-n2cn[nH]c2=S)c(N2CCCCC2)c1)c1ccc(Cl)c(C(F)(F)F)c1.
What is the InChIKey of 4-[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-2-piperidin-1-ylphenyl]-1H-1,2,4-triazole-5-thione?
The InChIKey is WUEWOXYWFLAUHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClF3N4O2S2/c21-16-6-4-13(10-15(16)20(22,23)24)32(29,30)14-5-7-17(28-12-25-26-19(28)31)18(11-14)27-8-2-1-3-9-27/h4-7,10-12H,1-3,8-9H2,(H,26,31).
What are the key properties of 4-[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-2-piperidin-1-ylphenyl]-1H-1,2,4-triazole-5-thione?
4-[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-2-piperidin-1-ylphenyl]-1H-1,2,4-triazole-5-thione has a molecular weight of 502.97 g/mol, XLogP of 5.43, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-2-piperidin-1-ylphenyl]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 139507461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).