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

C15H9ClF3N3O2S2 — CID 139507438

IUPAC4-[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylphenyl]-1H-1,2,4-triazole-5-thione
SMILESO=S(=O)(c1ccc(-n2cn[nH]c2=S)cc1)c1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C15H9ClF3N3O2S2/c16-13-6-5-11(7-12(13)15(17,18)19)26(23,24)10-3-1-9(2-4-10)22-8-20-21-14(22)25/h1-8H,(H,21,25)
InChIKeyBJWHWZOMLHXKPF-UHFFFAOYSA-N
MW419.84 g/mol
LogP4.43
Rot. Bonds3

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

4-[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylphenyl]-1H-1,2,4-triazole-5-thione (PubChem CID 139507438) has the molecular formula C15H9ClF3N3O2S2 and a molecular weight of 419.84 g/mol. Its IUPAC name is 4-[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylphenyl]-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylphenyl]-1H-1,2,4-triazole-5-thione
PubChem CID139507438
Molecular FormulaC15H9ClF3N3O2S2
Molecular Weight419.84 g/mol
Exact Mass418.98
IUPAC Name4-[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylphenyl]-1H-1,2,4-triazole-5-thione
SMILESO=S(=O)(c1ccc(-n2cn[nH]c2=S)cc1)c1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C15H9ClF3N3O2S2/c16-13-6-5-11(7-12(13)15(17,18)19)26(23,24)10-3-1-9(2-4-10)22-8-20-21-14(22)25/h1-8H,(H,21,25)
InChIKeyBJWHWZOMLHXKPF-UHFFFAOYSA-N
XLogP4.43
TPSA67.75 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.84
LogP ≤ 54.43
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 4-[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylphenyl]-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylphenyl]-1H-1,2,4-triazole-5-thione (CID 139507438) is 4-[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylphenyl]-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylphenyl]-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylphenyl]-1H-1,2,4-triazole-5-thione is O=S(=O)(c1ccc(-n2cn[nH]c2=S)cc1)c1ccc(Cl)c(C(F)(F)F)c1.
What is the InChIKey of 4-[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylphenyl]-1H-1,2,4-triazole-5-thione?
The InChIKey is BJWHWZOMLHXKPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9ClF3N3O2S2/c16-13-6-5-11(7-12(13)15(17,18)19)26(23,24)10-3-1-9(2-4-10)22-8-20-21-14(22)25/h1-8H,(H,21,25).
What are the key properties of 4-[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylphenyl]-1H-1,2,4-triazole-5-thione?
4-[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylphenyl]-1H-1,2,4-triazole-5-thione has a molecular weight of 419.84 g/mol, XLogP of 4.43, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylphenyl]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 139507438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).